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 3dho_1_C 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 IIR 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 0.000 176.363 176.300 0.105 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.651 32.600 0.086 0.000 1.302 2 G N 1.958 110.821 108.800 0.105 0.000 2.685 2 G HA2 0.047 4.006 3.960 -0.000 0.000 0.387 2 G HA3 0.047 4.006 3.960 -0.000 0.000 0.387 2 G C -2.926 172.096 174.900 0.203 0.000 1.324 2 G CA -0.479 44.706 45.100 0.141 0.000 0.878 2 G HN 0.395 nan 8.290 nan 0.000 0.527 3 P HA 0.361 nan 4.420 nan 0.000 0.276 3 P C -0.651 176.877 177.300 0.379 0.000 1.261 3 P CA -0.682 62.619 63.100 0.334 0.000 0.800 3 P CB 0.659 32.629 31.700 0.449 0.000 1.066 4 N N 1.504 120.390 118.700 0.310 0.000 2.420 4 N HA 0.114 4.854 4.740 -0.000 0.000 0.249 4 N C -1.622 174.017 175.510 0.214 0.000 1.033 4 N CA -2.283 50.889 53.050 0.204 0.000 0.944 4 N CB 0.621 39.191 38.487 0.138 0.000 1.113 4 N HN 0.161 nan 8.380 nan 0.000 0.502 5 P HA -0.053 nan 4.420 nan 0.000 0.230 5 P C 0.947 178.133 177.300 -0.190 0.000 1.158 5 P CA 0.759 63.519 63.100 -0.568 0.000 0.769 5 P CB 0.351 31.429 31.700 -1.036 0.000 0.807 6 M N -0.925 118.650 119.600 -0.042 0.000 2.495 6 M HA 0.105 4.585 4.480 -0.000 0.000 0.237 6 M C 0.573 176.906 176.300 0.054 0.000 1.131 6 M CA 0.249 55.543 55.300 -0.009 0.000 1.032 6 M CB -0.398 32.188 32.600 -0.023 0.000 1.513 6 M HN -0.090 nan 8.290 nan 0.000 0.488 7 K N 0.676 121.154 120.400 0.131 0.000 2.297 7 K HA 0.171 4.490 4.320 -0.000 0.000 0.286 7 K C 1.052 177.694 176.600 0.069 0.000 1.053 7 K CA -0.194 56.150 56.287 0.095 0.000 0.940 7 K CB 1.588 34.146 32.500 0.097 0.000 1.019 7 K HN 0.082 nan 8.250 nan 0.000 0.475 8 M N 2.256 121.819 119.600 -0.061 0.000 2.106 8 M HA -0.191 4.289 4.480 -0.000 0.000 0.259 8 M C -0.261 175.807 176.300 -0.387 0.000 1.068 8 M CA 1.949 57.092 55.300 -0.262 0.000 1.100 8 M CB 0.211 32.540 32.600 -0.452 0.000 1.351 8 M HN 0.538 nan 8.290 nan 0.000 0.404 9 Y N -0.613 119.673 120.300 -0.023 0.000 2.686 9 Y HA 0.290 4.840 4.550 -0.000 0.000 0.331 9 Y C -1.746 174.076 175.900 -0.131 0.000 0.996 9 Y CA -2.128 55.921 58.100 -0.086 0.000 1.293 9 Y CB 0.325 38.760 38.460 -0.042 0.000 1.092 9 Y HN 0.174 nan 8.280 nan 0.000 0.524 10 P HA -0.063 nan 4.420 nan 0.000 0.229 10 P C 0.112 177.356 177.300 -0.093 0.000 1.160 10 P CA 1.078 64.070 63.100 -0.180 0.000 0.777 10 P CB 0.829 32.163 31.700 -0.610 0.000 0.814 11 I N 0.750 121.262 120.570 -0.096 0.000 2.304 11 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 11 I C 0.627 176.725 176.117 -0.032 0.000 1.018 11 I CA -1.020 60.242 61.300 -0.063 0.000 1.260 11 I CB 0.721 38.669 38.000 -0.088 0.000 1.390 11 I HN -0.257 nan 8.210 nan 0.000 0.475 12 E N 4.292 124.481 120.200 -0.018 0.000 2.452 12 E HA 0.200 4.549 4.350 -0.000 0.000 0.261 12 E C 1.102 177.681 176.600 -0.036 0.000 0.987 12 E CA 1.431 57.822 56.400 -0.015 0.000 0.926 12 E CB 0.473 30.170 29.700 -0.005 0.000 0.934 12 E HN 0.778 nan 8.360 nan 0.000 0.452 13 G N 3.597 112.367 108.800 -0.050 0.000 2.179 13 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 13 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 13 G C 0.086 174.928 174.900 -0.096 0.000 0.977 13 G CA 0.278 45.338 45.100 -0.066 0.000 0.641 13 G HN 0.604 nan 8.290 nan 0.000 0.533 14 N N -0.422 118.210 118.700 -0.115 0.000 2.442 14 N HA 0.558 5.298 4.740 -0.000 0.000 0.274 14 N C 0.231 175.598 175.510 -0.238 0.000 1.002 14 N CA -0.615 52.356 53.050 -0.131 0.000 0.910 14 N CB 1.428 39.866 38.487 -0.083 0.000 1.244 14 N HN -0.011 nan 8.380 nan 0.000 0.492 15 K N 1.085 121.292 120.400 -0.322 0.000 2.455 15 K HA 0.379 4.699 4.320 -0.000 0.000 0.206 15 K C 0.591 177.061 176.600 -0.217 0.000 1.027 15 K CA -0.027 55.867 56.287 -0.656 0.000 1.113 15 K CB 0.475 32.609 32.500 -0.610 0.000 0.850 15 K HN 0.356 nan 8.250 nan 0.000 0.503 16 S N -0.969 114.694 115.700 -0.061 0.000 2.517 16 S HA 0.139 4.609 4.470 -0.000 0.000 0.228 16 S C 0.359 175.001 174.600 0.069 0.000 1.060 16 S CA -0.170 58.038 58.200 0.013 0.000 0.937 16 S CB 0.457 63.640 63.200 -0.029 0.000 0.840 16 S HN -0.063 nan 8.310 nan 0.000 0.546 17 V N 3.310 123.259 119.914 0.058 0.000 2.470 17 V HA 0.254 4.374 4.120 -0.000 0.000 0.276 17 V C -0.354 175.811 176.094 0.117 0.000 1.040 17 V CA 0.317 62.662 62.300 0.074 0.000 1.008 17 V CB 0.576 32.378 31.823 -0.035 0.000 0.990 17 V HN 0.400 nan 8.190 nan 0.000 0.477 18 Q N 4.030 123.921 119.800 0.151 0.000 2.372 18 Q HA 0.527 4.867 4.340 -0.000 0.000 0.273 18 Q C -1.152 174.935 176.000 0.145 0.000 1.078 18 Q CA -0.488 55.376 55.803 0.103 0.000 0.806 18 Q CB 2.854 31.702 28.738 0.184 0.000 1.332 18 Q HN 0.651 nan 8.270 nan 0.000 0.435 19 F N 2.101 122.084 119.950 0.055 0.000 2.420 19 F HA 0.211 4.738 4.527 -0.000 0.000 0.352 19 F C 1.285 177.076 175.800 -0.015 0.000 1.108 19 F CA -0.488 57.526 58.000 0.023 0.000 1.162 19 F CB 0.802 39.780 39.000 -0.038 0.000 1.118 19 F HN 0.555 nan 8.300 nan 0.000 0.510 20 I N 2.725 123.404 120.570 0.180 0.000 2.286 20 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 20 I C 2.476 178.625 176.117 0.053 0.000 1.104 20 I CA 0.949 62.297 61.300 0.080 0.000 1.397 20 I CB -0.270 37.705 38.000 -0.042 0.000 1.072 20 I HN 0.634 nan 8.210 nan 0.000 0.417 21 K N 1.536 121.930 120.400 -0.011 0.000 2.015 21 K HA -0.200 4.120 4.320 -0.000 0.000 0.216 21 K C -0.557 176.028 176.600 -0.025 0.000 1.052 21 K CA 2.167 58.426 56.287 -0.048 0.000 0.937 21 K CB -1.026 31.396 32.500 -0.130 0.000 0.719 21 K HN 0.180 nan 8.250 nan 0.000 0.446 22 P HA -0.151 nan 4.420 nan 0.000 0.218 22 P C 1.478 178.771 177.300 -0.011 0.000 1.149 22 P CA 1.420 64.511 63.100 -0.016 0.000 0.817 22 P CB -0.138 31.559 31.700 -0.005 0.000 0.785 23 I N -0.649 119.922 120.570 0.002 0.000 2.226 23 I HA -0.184 3.985 4.170 -0.000 0.000 0.245 23 I C 2.264 178.387 176.117 0.011 0.000 1.100 23 I CA 1.395 62.696 61.300 0.003 0.000 1.374 23 I CB -0.521 37.499 38.000 0.033 0.000 1.057 23 I HN -0.133 nan 8.210 nan 0.000 0.413 24 L N -0.072 121.167 121.223 0.026 0.000 2.592 24 L HA 0.048 4.388 4.340 -0.000 0.000 0.227 24 L C 2.135 179.008 176.870 0.004 0.000 1.127 24 L CA 0.146 54.998 54.840 0.020 0.000 0.884 24 L CB -0.324 41.764 42.059 0.048 0.000 1.065 24 L HN 0.210 nan 8.230 nan 0.000 0.457 25 E N 1.858 122.055 120.200 -0.005 0.000 2.160 25 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 25 E C 2.051 178.644 176.600 -0.012 0.000 0.991 25 E CA 1.380 57.772 56.400 -0.012 0.000 0.810 25 E CB 0.159 29.848 29.700 -0.019 0.000 0.742 25 E HN 0.503 nan 8.360 nan 0.000 0.466 26 K N 0.054 120.447 120.400 -0.012 0.000 2.360 26 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 26 K C 0.268 176.857 176.600 -0.018 0.000 1.046 26 K CA 0.612 56.890 56.287 -0.015 0.000 0.945 26 K CB -0.187 32.305 32.500 -0.014 0.000 0.750 26 K HN 0.115 nan 8.250 nan 0.000 0.464 27 L N 2.771 123.983 121.223 -0.017 0.000 2.276 27 L HA 0.204 4.543 4.340 -0.000 0.000 0.286 27 L C 0.144 176.997 176.870 -0.028 0.000 1.061 27 L CA -0.772 54.053 54.840 -0.025 0.000 0.807 27 L CB 1.280 43.330 42.059 -0.014 0.000 1.177 27 L HN 0.234 nan 8.230 nan 0.000 0.429 28 E N 4.086 124.253 120.200 -0.054 0.000 2.414 28 E HA -0.085 4.265 4.350 -0.000 0.000 0.263 28 E C 0.093 176.647 176.600 -0.076 0.000 1.000 28 E CA -0.026 56.337 56.400 -0.062 0.000 0.914 28 E CB 0.313 29.966 29.700 -0.078 0.000 0.948 28 E HN 0.626 nan 8.360 nan 0.000 0.444 29 N N 1.362 120.049 118.700 -0.023 0.000 2.782 29 N HA -0.152 4.588 4.740 -0.000 0.000 0.251 29 N C -1.591 174.006 175.510 0.145 0.000 1.101 29 N CA 1.009 54.080 53.050 0.036 0.000 0.764 29 N CB -1.246 37.237 38.487 -0.005 0.000 1.122 29 N HN 0.201 nan 8.380 nan 0.000 0.561 30 V N 0.309 120.276 119.914 0.089 0.000 2.540 30 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 30 V C 0.196 176.308 176.094 0.030 0.000 1.035 30 V CA -0.736 61.613 62.300 0.081 0.000 0.873 30 V CB 2.581 34.453 31.823 0.082 0.000 0.992 30 V HN 0.164 nan 8.190 nan 0.000 0.428 31 E N 3.467 123.675 120.200 0.014 0.000 2.224 31 E HA 0.741 5.091 4.350 -0.000 0.000 0.265 31 E C -1.998 174.590 176.600 -0.020 0.000 0.878 31 E CA -0.460 55.936 56.400 -0.006 0.000 0.759 31 E CB 2.293 31.988 29.700 -0.009 0.000 1.164 31 E HN 0.471 nan 8.360 nan 0.000 0.414 32 V N 2.935 122.829 119.914 -0.033 0.000 2.709 32 V HA 0.571 4.691 4.120 -0.000 0.000 0.308 32 V C 0.546 176.588 176.094 -0.087 0.000 1.062 32 V CA -0.689 61.580 62.300 -0.052 0.000 0.901 32 V CB 1.813 33.615 31.823 -0.036 0.000 1.003 32 V HN 0.799 nan 8.190 nan 0.000 0.425 33 G N 1.980 110.713 108.800 -0.111 0.000 2.539 33 G HA2 0.494 4.454 3.960 -0.000 0.000 0.258 33 G HA3 0.494 4.454 3.960 -0.000 0.000 0.258 33 G C -0.325 174.436 174.900 -0.232 0.000 1.202 33 G CA -0.314 44.700 45.100 -0.143 0.000 0.851 33 G HN 0.725 nan 8.290 nan 0.000 0.556 34 E N -0.520 119.502 120.200 -0.296 0.000 2.437 34 E HA 0.207 4.557 4.350 -0.000 0.000 0.263 34 E C -0.223 175.980 176.600 -0.661 0.000 1.030 34 E CA 0.500 56.567 56.400 -0.555 0.000 0.934 34 E CB 0.107 29.454 29.700 -0.590 0.000 0.943 34 E HN 0.580 nan 8.360 nan 0.000 0.444 35 Y N -1.348 118.446 120.300 -0.844 0.000 4.784 35 Y HA -0.335 4.214 4.550 -0.000 0.000 0.278 35 Y C 0.646 176.324 175.900 -0.370 0.000 0.980 35 Y CA 0.868 58.397 58.100 -0.952 0.000 1.845 35 Y CB -1.575 36.302 38.460 -0.972 0.000 1.177 35 Y HN 0.328 nan 8.280 nan 0.000 0.460 36 S N 1.285 116.890 115.700 -0.158 0.000 2.546 36 S HA 0.300 4.770 4.470 -0.000 0.000 0.290 36 S C -0.366 174.375 174.600 0.235 0.000 1.290 36 S CA 0.241 58.468 58.200 0.046 0.000 1.069 36 S CB 0.054 63.211 63.200 -0.071 0.000 0.846 36 S HN 0.350 nan 8.310 nan 0.000 0.495 37 Y N 1.513 121.893 120.300 0.134 0.000 2.570 37 Y HA 0.743 5.293 4.550 -0.000 0.000 0.345 37 Y C -1.266 174.667 175.900 0.054 0.000 1.014 37 Y CA -1.697 56.512 58.100 0.181 0.000 1.063 37 Y CB 0.919 39.530 38.460 0.251 0.000 1.272 37 Y HN 0.516 nan 8.280 nan 0.000 0.477 38 Y N 2.120 122.303 120.300 -0.195 0.000 2.364 38 Y HA 0.414 4.964 4.550 -0.000 0.000 0.340 38 Y C -1.211 174.674 175.900 -0.026 0.000 0.975 38 Y CA -1.708 56.193 58.100 -0.333 0.000 1.089 38 Y CB 1.611 39.849 38.460 -0.370 0.000 1.192 38 Y HN 0.824 nan 8.280 nan 0.000 0.454 39 D N 4.113 124.193 120.400 -0.533 0.000 2.479 39 D HA 0.128 4.768 4.640 -0.000 0.000 0.218 39 D C -0.380 175.506 176.300 -0.689 0.000 1.131 39 D CA 0.259 54.067 54.000 -0.321 0.000 0.916 39 D CB 0.506 41.255 40.800 -0.084 0.000 1.022 39 D HN 0.493 nan 8.370 nan 0.000 0.515 40 S N 2.950 118.277 115.700 -0.621 0.000 2.558 40 S HA -0.026 4.444 4.470 -0.000 0.000 0.288 40 S C 1.327 175.806 174.600 -0.202 0.000 1.318 40 S CA -0.056 57.853 58.200 -0.485 0.000 1.056 40 S CB 0.887 64.050 63.200 -0.062 0.000 0.853 40 S HN 0.536 nan 8.310 nan 0.000 0.505 41 K N 3.235 123.595 120.400 -0.068 0.000 2.067 41 K HA 0.120 4.439 4.320 -0.000 0.000 0.203 41 K C 0.730 177.342 176.600 0.020 0.000 1.048 41 K CA 1.272 57.561 56.287 0.003 0.000 0.954 41 K CB -0.034 32.506 32.500 0.067 0.000 0.737 41 K HN 0.774 nan 8.250 nan 0.000 0.444 42 N N -1.635 117.093 118.700 0.047 0.000 2.305 42 N HA 0.182 4.922 4.740 -0.000 0.000 0.248 42 N C -0.347 175.192 175.510 0.048 0.000 1.290 42 N CA 0.264 53.339 53.050 0.041 0.000 0.873 42 N CB 1.942 40.456 38.487 0.045 0.000 1.261 42 N HN 0.328 nan 8.380 nan 0.000 0.504 43 G N 1.325 110.161 108.800 0.060 0.000 2.176 43 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.253 43 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.253 43 G C 0.017 175.003 174.900 0.142 0.000 0.979 43 G CA 0.155 45.304 45.100 0.081 0.000 0.641 43 G HN 0.448 nan 8.290 nan 0.000 0.530 44 E N 1.902 122.197 120.200 0.159 0.000 2.415 44 E HA 0.362 4.712 4.350 -0.000 0.000 0.262 44 E C 0.519 177.280 176.600 0.269 0.000 1.038 44 E CA 0.625 57.133 56.400 0.179 0.000 0.921 44 E CB 0.276 30.072 29.700 0.159 0.000 0.950 44 E HN 0.726 nan 8.360 nan 0.000 0.438 45 T N 0.191 114.865 114.554 0.200 0.000 2.913 45 T HA 0.223 4.573 4.350 -0.000 0.000 0.287 45 T C 0.683 175.473 174.700 0.150 0.000 1.008 45 T CA -0.787 61.441 62.100 0.214 0.000 1.067 45 T CB 0.512 69.455 68.868 0.125 0.000 0.996 45 T HN 0.441 nan 8.240 nan 0.000 0.513 46 F N 2.065 121.999 119.950 -0.025 0.000 2.269 46 F HA -0.076 4.451 4.527 -0.000 0.000 0.301 46 F C 2.121 177.778 175.800 -0.238 0.000 1.082 46 F CA 1.596 59.398 58.000 -0.330 0.000 1.360 46 F CB -0.427 38.344 39.000 -0.382 0.000 1.041 46 F HN 0.800 nan 8.300 nan 0.000 0.512 47 D N -0.261 120.018 120.400 -0.202 0.000 2.190 47 D HA -0.235 4.404 4.640 -0.000 0.000 0.200 47 D C 1.510 177.630 176.300 -0.300 0.000 0.992 47 D CA 1.018 54.870 54.000 -0.247 0.000 0.854 47 D CB -0.583 40.155 40.800 -0.103 0.000 0.936 47 D HN 0.217 nan 8.370 nan 0.000 0.462 48 K N 0.024 120.277 120.400 -0.244 0.000 2.362 48 K HA -0.030 4.290 4.320 -0.000 0.000 0.200 48 K C 1.881 178.297 176.600 -0.307 0.000 1.046 48 K CA 0.557 56.719 56.287 -0.209 0.000 0.952 48 K CB -0.091 32.346 32.500 -0.105 0.000 0.753 48 K HN 0.331 nan 8.250 nan 0.000 0.466 49 Q N -0.160 119.326 119.800 -0.523 0.000 2.319 49 Q HA 0.209 4.549 4.340 -0.000 0.000 0.202 49 Q C 0.390 176.035 176.000 -0.592 0.000 0.896 49 Q CA 0.140 55.593 55.803 -0.585 0.000 0.942 49 Q CB 0.563 28.805 28.738 -0.827 0.000 1.083 49 Q HN 0.291 nan 8.270 nan 0.000 0.510 50 I N 2.054 122.284 120.570 -0.567 0.000 2.307 50 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 50 I C -0.441 175.454 176.117 -0.369 0.000 1.021 50 I CA -0.339 60.700 61.300 -0.435 0.000 1.224 50 I CB 0.772 38.548 38.000 -0.374 0.000 1.376 50 I HN -0.169 nan 8.210 nan 0.000 0.470 51 L N 6.839 127.814 121.223 -0.413 0.000 2.334 51 L HA 0.433 4.773 4.340 -0.000 0.000 0.276 51 L C -0.427 176.106 176.870 -0.562 0.000 1.014 51 L CA -0.908 53.540 54.840 -0.654 0.000 0.815 51 L CB 0.883 42.383 42.059 -0.932 0.000 1.268 51 L HN 0.601 nan 8.230 nan 0.000 0.428 52 Y N 0.231 120.355 120.300 -0.293 0.000 3.589 52 Y HA -0.290 4.260 4.550 -0.000 0.000 0.218 52 Y C 0.446 175.874 175.900 -0.787 0.000 1.234 52 Y CA 0.176 57.907 58.100 -0.614 0.000 1.576 52 Y CB -2.139 36.124 38.460 -0.329 0.000 1.487 52 Y HN 0.624 nan 8.280 nan 0.000 0.616 53 H N 0.702 119.401 119.070 -0.619 0.000 2.685 53 H HA 0.389 4.945 4.556 -0.000 0.000 0.286 53 H C -0.873 174.271 175.328 -0.307 0.000 1.102 53 H CA -0.850 54.961 56.048 -0.396 0.000 1.254 53 H CB 0.386 30.017 29.762 -0.218 0.000 1.397 53 H HN 0.148 nan 8.280 nan 0.000 0.473 54 Y N 5.396 125.722 120.300 0.043 0.000 2.341 54 Y HA 0.227 4.777 4.550 -0.000 0.000 0.338 54 Y C -1.768 174.071 175.900 -0.102 0.000 0.965 54 Y CA -3.219 54.852 58.100 -0.048 0.000 1.108 54 Y CB 1.272 39.735 38.460 0.004 0.000 1.180 54 Y HN 0.618 nan 8.280 nan 0.000 0.458 55 P HA -0.199 nan 4.420 nan 0.000 0.217 55 P C 1.765 179.071 177.300 0.010 0.000 1.148 55 P CA 1.219 64.290 63.100 -0.048 0.000 0.828 55 P CB 0.382 32.051 31.700 -0.052 0.000 0.783 56 I N -1.080 119.514 120.570 0.041 0.000 2.335 56 I HA -0.203 3.966 4.170 -0.000 0.000 0.251 56 I C 1.845 177.991 176.117 0.048 0.000 1.129 56 I CA 1.494 62.813 61.300 0.032 0.000 1.402 56 I CB -0.506 37.502 38.000 0.014 0.000 1.069 56 I HN -0.155 nan 8.210 nan 0.000 0.424 57 L N -0.127 121.148 121.223 0.086 0.000 2.395 57 L HA -0.043 4.297 4.340 -0.000 0.000 0.218 57 L C 1.198 178.107 176.870 0.065 0.000 1.130 57 L CA 0.794 55.684 54.840 0.083 0.000 0.826 57 L CB -0.595 41.536 42.059 0.120 0.000 0.941 57 L HN 0.387 nan 8.230 nan 0.000 0.451 58 N N 0.334 119.069 118.700 0.057 0.000 2.753 58 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 58 N C -0.321 175.231 175.510 0.069 0.000 1.097 58 N CA 0.982 54.060 53.050 0.046 0.000 0.786 58 N CB -1.009 37.496 38.487 0.030 0.000 1.137 58 N HN 0.572 nan 8.380 nan 0.000 0.566 59 D N -0.244 120.219 120.400 0.105 0.000 2.341 59 D HA 0.229 4.869 4.640 -0.000 0.000 0.245 59 D C 0.105 176.520 176.300 0.192 0.000 1.106 59 D CA 0.313 54.376 54.000 0.105 0.000 0.905 59 D CB 0.779 41.618 40.800 0.066 0.000 1.202 59 D HN 0.041 nan 8.370 nan 0.000 0.426 60 K N 1.046 121.502 120.400 0.094 0.000 2.203 60 K HA 0.511 4.830 4.320 -0.000 0.000 0.251 60 K C -0.673 175.914 176.600 -0.021 0.000 0.944 60 K CA -1.146 55.197 56.287 0.093 0.000 0.829 60 K CB 2.160 34.689 32.500 0.047 0.000 1.125 60 K HN 0.418 nan 8.250 nan 0.000 0.430 61 L N 1.333 122.538 121.223 -0.030 0.000 2.333 61 L HA 0.458 4.798 4.340 -0.000 0.000 0.280 61 L C -0.742 176.109 176.870 -0.030 0.000 1.004 61 L CA -0.088 54.696 54.840 -0.093 0.000 0.820 61 L CB 1.183 43.132 42.059 -0.184 0.000 1.247 61 L HN 0.571 nan 8.230 nan 0.000 0.416 62 K N 5.579 125.954 120.400 -0.042 0.000 2.378 62 K HA 0.687 5.007 4.320 -0.000 0.000 0.252 62 K C -1.653 174.916 176.600 -0.052 0.000 0.931 62 K CA -0.580 55.684 56.287 -0.037 0.000 0.794 62 K CB 1.412 33.891 32.500 -0.036 0.000 1.181 62 K HN 0.717 nan 8.250 nan 0.000 0.425 63 I N 2.821 123.359 120.570 -0.055 0.000 2.498 63 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 63 I C 0.708 176.763 176.117 -0.104 0.000 1.032 63 I CA -0.911 60.343 61.300 -0.076 0.000 1.073 63 I CB 2.084 40.051 38.000 -0.054 0.000 1.251 63 I HN 0.785 nan 8.210 nan 0.000 0.426 64 G N 4.787 113.497 108.800 -0.149 0.000 2.516 64 G HA2 0.340 4.300 3.960 -0.000 0.000 0.276 64 G HA3 0.340 4.300 3.960 -0.000 0.000 0.276 64 G C -0.310 174.481 174.900 -0.181 0.000 1.390 64 G CA -0.534 44.449 45.100 -0.194 0.000 1.050 64 G HN 0.534 nan 8.290 nan 0.000 0.519 65 K N -1.355 118.926 120.400 -0.198 0.000 2.087 65 K HA 0.397 4.717 4.320 -0.000 0.000 0.255 65 K C -0.569 176.008 176.600 -0.038 0.000 0.988 65 K CA -0.520 55.674 56.287 -0.154 0.000 0.915 65 K CB 0.799 33.286 32.500 -0.022 0.000 1.043 65 K HN 0.283 nan 8.250 nan 0.000 0.457 66 F N -0.900 119.073 119.950 0.038 0.000 3.090 66 F HA -0.285 4.241 4.527 -0.000 0.000 0.282 66 F C 0.040 175.894 175.800 0.089 0.000 0.923 66 F CA -0.143 57.935 58.000 0.129 0.000 0.977 66 F CB -2.189 36.926 39.000 0.192 0.000 0.954 66 F HN 0.380 nan 8.300 nan 0.000 0.695 67 C N 0.305 119.680 119.300 0.125 0.000 2.459 67 C HA 0.618 5.078 4.460 -0.000 0.000 0.374 67 C C 0.969 176.026 174.990 0.112 0.000 1.241 67 C CA -0.420 58.644 59.018 0.077 0.000 2.352 67 C CB 1.398 29.113 27.740 -0.041 0.000 2.490 67 C HN 0.453 nan 8.230 nan 0.000 0.583 68 S N 2.745 118.489 115.700 0.074 0.000 2.640 68 S HA 0.512 4.982 4.470 -0.000 0.000 0.320 68 S C -0.646 173.886 174.600 -0.114 0.000 1.097 68 S CA -0.316 57.813 58.200 -0.119 0.000 1.092 68 S CB 0.246 63.511 63.200 0.107 0.000 0.988 68 S HN 0.459 nan 8.310 nan 0.000 0.470 69 I N 3.197 123.531 120.570 -0.394 0.000 2.355 69 I HA 0.382 4.551 4.170 -0.000 0.000 0.288 69 I C 1.068 177.138 176.117 -0.079 0.000 0.999 69 I CA -0.376 60.826 61.300 -0.163 0.000 1.163 69 I CB 0.581 38.414 38.000 -0.278 0.000 1.316 69 I HN 0.657 nan 8.210 nan 0.000 0.454 70 G N 7.949 116.789 108.800 0.067 0.000 2.599 70 G HA2 0.430 4.390 3.960 -0.000 0.000 0.264 70 G HA3 0.430 4.390 3.960 -0.000 0.000 0.264 70 G C -2.560 172.401 174.900 0.103 0.000 1.200 70 G CA -0.869 44.281 45.100 0.083 0.000 0.896 70 G HN 0.391 nan 8.290 nan 0.000 0.536 71 P HA 0.131 nan 4.420 nan 0.000 0.268 71 P C 0.883 178.292 177.300 0.182 0.000 1.204 71 P CA 1.227 64.329 63.100 0.003 0.000 0.768 71 P CB 1.012 32.691 31.700 -0.036 0.000 0.842 72 G N 1.557 110.556 108.800 0.331 0.000 2.184 72 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 72 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 72 G C 0.158 175.173 174.900 0.191 0.000 0.975 72 G CA 0.035 45.276 45.100 0.235 0.000 0.642 72 G HN 0.543 nan 8.290 nan 0.000 0.536 73 V N 2.255 122.324 119.914 0.258 0.000 2.644 73 V HA 0.394 4.514 4.120 -0.000 0.000 0.305 73 V C 1.168 177.319 176.094 0.094 0.000 1.053 73 V CA 1.224 63.625 62.300 0.168 0.000 1.186 73 V CB 0.698 32.645 31.823 0.207 0.000 0.895 73 V HN 0.871 nan 8.190 nan 0.000 0.490 74 T N 3.778 118.338 114.554 0.009 0.000 2.856 74 T HA 0.762 5.112 4.350 -0.000 0.000 0.283 74 T C -0.719 173.927 174.700 -0.089 0.000 1.008 74 T CA -0.697 61.351 62.100 -0.086 0.000 0.997 74 T CB 1.624 70.437 68.868 -0.091 0.000 0.992 74 T HN 0.327 nan 8.240 nan 0.000 0.454 75 I N 3.327 123.799 120.570 -0.164 0.000 2.362 75 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 75 I C -0.544 175.472 176.117 -0.169 0.000 0.994 75 I CA -1.190 60.025 61.300 -0.143 0.000 1.158 75 I CB 1.473 39.383 38.000 -0.151 0.000 1.315 75 I HN 0.485 nan 8.210 nan 0.000 0.451 76 I N 6.977 127.485 120.570 -0.103 0.000 2.307 76 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 76 I C 0.369 176.452 176.117 -0.056 0.000 1.021 76 I CA -0.354 60.921 61.300 -0.042 0.000 1.224 76 I CB 0.787 38.813 38.000 0.043 0.000 1.376 76 I HN 0.492 nan 8.210 nan 0.000 0.470 77 M N 4.625 124.176 119.600 -0.082 0.000 2.116 77 M HA 0.283 4.763 4.480 -0.000 0.000 0.235 77 M C 1.307 177.597 176.300 -0.016 0.000 1.193 77 M CA -0.223 55.005 55.300 -0.120 0.000 0.959 77 M CB 0.121 32.557 32.600 -0.273 0.000 1.313 77 M HN 0.355 nan 8.290 nan 0.000 0.530 78 N N 0.284 118.972 118.700 -0.019 0.000 2.461 78 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 78 N C 1.257 176.775 175.510 0.013 0.000 1.134 78 N CA 0.350 53.403 53.050 0.005 0.000 0.878 78 N CB 0.084 38.583 38.487 0.019 0.000 0.972 78 N HN 0.788 nan 8.380 nan 0.000 0.456 79 G N 0.209 109.003 108.800 -0.010 0.000 2.679 79 G HA2 0.001 3.960 3.960 -0.000 0.000 0.212 79 G HA3 0.001 3.960 3.960 -0.000 0.000 0.212 79 G C 1.208 176.135 174.900 0.046 0.000 1.137 79 G CA 0.463 45.614 45.100 0.085 0.000 0.787 79 G HN 0.296 nan 8.290 nan 0.000 0.534 80 A N 0.206 122.875 122.820 -0.252 0.000 2.348 80 A HA 0.299 4.619 4.320 -0.000 0.000 0.224 80 A C 0.587 178.094 177.584 -0.127 0.000 1.227 80 A CA -0.483 51.298 52.037 -0.427 0.000 0.885 80 A CB 0.022 18.355 19.000 -1.113 0.000 0.933 80 A HN 0.212 nan 8.150 nan 0.000 0.506 81 N N 1.833 120.502 118.700 -0.050 0.000 2.454 81 N HA 0.061 4.801 4.740 -0.000 0.000 0.260 81 N C -0.349 175.201 175.510 0.066 0.000 1.218 81 N CA 0.533 53.599 53.050 0.027 0.000 0.904 81 N CB 0.066 38.562 38.487 0.016 0.000 1.065 81 N HN 0.449 nan 8.380 nan 0.000 0.462 82 H N 0.946 119.980 119.070 -0.060 0.000 2.505 82 H HA 0.138 4.694 4.556 -0.000 0.000 0.351 82 H C 0.581 175.896 175.328 -0.022 0.000 1.151 82 H CA -0.504 55.516 56.048 -0.046 0.000 1.339 82 H CB 1.576 31.310 29.762 -0.047 0.000 1.483 82 H HN 0.321 nan 8.280 nan 0.000 0.558 83 R N 2.517 123.053 120.500 0.060 0.000 2.570 83 R HA 0.013 4.353 4.340 -0.000 0.000 0.277 83 R C 0.628 176.975 176.300 0.079 0.000 1.039 83 R CA 0.220 56.352 56.100 0.053 0.000 1.065 83 R CB 0.329 30.651 30.300 0.037 0.000 0.964 83 R HN 0.750 nan 8.270 nan 0.000 0.428 84 M N 2.371 122.005 119.600 0.056 0.000 2.821 84 M HA 0.159 4.638 4.480 -0.000 0.000 0.432 84 M C -0.220 176.100 176.300 0.034 0.000 1.291 84 M CA -0.448 54.882 55.300 0.050 0.000 0.838 84 M CB 0.827 33.452 32.600 0.041 0.000 1.505 84 M HN 0.510 nan 8.290 nan 0.000 0.523 85 D N 1.033 121.452 120.400 0.032 0.000 2.312 85 D HA 0.099 4.739 4.640 -0.000 0.000 0.211 85 D C 0.924 177.238 176.300 0.023 0.000 0.964 85 D CA 1.358 55.371 54.000 0.022 0.000 0.877 85 D CB 0.311 41.121 40.800 0.018 0.000 0.924 85 D HN 0.517 nan 8.370 nan 0.000 0.515 86 G N 0.157 108.978 108.800 0.035 0.000 3.354 86 G HA2 0.255 4.215 3.960 -0.000 0.000 0.174 86 G HA3 0.255 4.215 3.960 -0.000 0.000 0.174 86 G C -0.935 174.001 174.900 0.059 0.000 1.140 86 G CA -0.068 45.054 45.100 0.037 0.000 0.897 86 G HN 0.192 nan 8.290 nan 0.000 0.685 87 S N 0.234 115.987 115.700 0.089 0.000 2.549 87 S HA 0.300 4.770 4.470 -0.000 0.000 0.286 87 S C 1.699 176.384 174.600 0.142 0.000 1.314 87 S CA 0.773 59.048 58.200 0.126 0.000 1.062 87 S CB 0.779 64.103 63.200 0.206 0.000 0.865 87 S HN 0.970 nan 8.310 nan 0.000 0.498 88 T N 2.782 117.413 114.554 0.127 0.000 3.148 88 T HA 0.053 4.402 4.350 -0.000 0.000 0.253 88 T C 0.492 175.329 174.700 0.229 0.000 1.134 88 T CA 0.029 62.228 62.100 0.165 0.000 1.051 88 T CB -0.504 68.415 68.868 0.084 0.000 0.959 88 T HN 0.655 nan 8.240 nan 0.000 0.525 89 Y N 4.637 124.930 120.300 -0.012 0.000 2.569 89 Y HA 0.267 4.817 4.550 -0.000 0.000 0.332 89 Y C -2.061 173.704 175.900 -0.225 0.000 1.120 89 Y CA -2.627 55.356 58.100 -0.194 0.000 1.416 89 Y CB 0.896 39.024 38.460 -0.554 0.000 1.210 89 Y HN 0.072 nan 8.280 nan 0.000 0.528 90 P HA 0.044 nan 4.420 nan 0.000 0.225 90 P C 0.202 177.367 177.300 -0.226 0.000 1.813 90 P CA 0.192 63.079 63.100 -0.354 0.000 1.013 90 P CB -0.565 30.884 31.700 -0.418 0.000 1.961 91 F N 2.034 121.987 119.950 0.005 0.000 2.087 91 F HA -0.301 4.226 4.527 0.000 0.000 0.299 91 F C 2.466 178.542 175.800 0.461 0.000 1.100 91 F CA 2.031 60.173 58.000 0.237 0.000 1.226 91 F CB -1.156 37.700 39.000 -0.240 0.000 0.983 91 F HN 0.242 nan 8.300 nan 0.000 0.479 92 N N 1.409 120.353 118.700 0.406 0.000 2.272 92 N HA -0.228 4.512 4.740 -0.000 0.000 0.185 92 N C 1.887 177.478 175.510 0.134 0.000 1.014 92 N CA 1.354 54.577 53.050 0.288 0.000 0.870 92 N CB -1.046 37.533 38.487 0.154 0.000 0.975 92 N HN 0.460 nan 8.380 nan 0.000 0.433 93 L N -0.574 120.601 121.223 -0.080 0.000 2.129 93 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 93 L C 1.243 177.885 176.870 -0.380 0.000 1.087 93 L CA 1.391 55.996 54.840 -0.391 0.000 0.757 93 L CB -0.218 41.345 42.059 -0.827 0.000 0.896 93 L HN -0.003 nan 8.230 nan 0.000 0.434 94 F N -0.405 119.646 119.950 0.168 0.000 2.765 94 F HA 0.277 4.803 4.527 -0.000 0.000 0.302 94 F C 1.779 177.621 175.800 0.070 0.000 1.111 94 F CA 0.316 58.394 58.000 0.131 0.000 1.359 94 F CB -0.439 38.680 39.000 0.199 0.000 1.097 94 F HN 0.214 nan 8.300 nan 0.000 0.577 95 G N 1.110 110.046 108.800 0.226 0.000 2.594 95 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.297 95 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.297 95 G C 0.550 175.497 174.900 0.078 0.000 1.273 95 G CA 0.187 45.368 45.100 0.135 0.000 0.974 95 G HN 0.403 nan 8.290 nan 0.000 0.552 96 N N 0.380 119.083 118.700 0.005 0.000 2.708 96 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 96 N C 1.569 177.040 175.510 -0.064 0.000 1.097 96 N CA 2.616 55.624 53.050 -0.071 0.000 0.710 96 N CB -1.342 37.039 38.487 -0.177 0.000 1.032 96 N HN 2.515 nan 8.380 nan 0.000 0.551 97 G N -1.499 107.329 108.800 0.046 0.000 2.284 97 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 97 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 97 G C 0.517 175.595 174.900 0.297 0.000 1.009 97 G CA 0.316 45.487 45.100 0.118 0.000 0.625 97 G HN 0.281 nan 8.290 nan 0.000 0.501 98 W N 2.718 124.116 121.300 0.163 0.000 2.699 98 W HA 0.211 4.871 4.660 -0.001 0.000 0.249 98 W C 2.345 178.976 176.519 0.186 0.000 1.280 98 W CA 0.982 58.503 57.345 0.294 0.000 1.345 98 W CB -0.201 29.511 29.460 0.420 0.000 1.128 98 W HN 0.662 nan 8.180 nan 0.000 0.642 99 E N 1.830 122.201 120.200 0.284 0.000 2.265 99 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 99 E C 1.489 178.111 176.600 0.036 0.000 0.996 99 E CA 1.627 58.113 56.400 0.142 0.000 0.832 99 E CB -0.764 28.984 29.700 0.080 0.000 0.756 99 E HN 0.469 nan 8.360 nan 0.000 0.491 100 K N 0.370 120.727 120.400 -0.072 0.000 2.362 100 K HA -0.108 4.211 4.320 -0.000 0.000 0.200 100 K C 1.011 177.441 176.600 -0.284 0.000 1.046 100 K CA 1.122 57.281 56.287 -0.214 0.000 0.952 100 K CB -0.303 32.013 32.500 -0.306 0.000 0.753 100 K HN 0.168 nan 8.250 nan 0.000 0.466 101 H N 0.892 119.999 119.070 0.062 0.000 2.567 101 H HA 0.141 4.697 4.556 -0.001 0.000 0.294 101 H C 0.177 175.527 175.328 0.037 0.000 1.050 101 H CA -0.223 55.840 56.048 0.024 0.000 1.168 101 H CB -0.360 29.390 29.762 -0.021 0.000 1.422 101 H HN 0.296 nan 8.280 nan 0.000 0.562 102 M N 3.484 123.135 119.600 0.085 0.000 2.260 102 M HA 0.084 4.564 4.480 -0.000 0.000 0.348 102 M C -2.116 174.206 176.300 0.036 0.000 1.342 102 M CA -1.011 54.317 55.300 0.046 0.000 1.040 102 M CB 0.604 33.210 32.600 0.010 0.000 1.810 102 M HN -0.073 nan 8.290 nan 0.000 0.453 103 P HA 0.135 nan 4.420 nan 0.000 0.271 103 P C -1.254 176.049 177.300 0.005 0.000 1.216 103 P CA 0.099 63.209 63.100 0.016 0.000 0.776 103 P CB 0.416 32.117 31.700 0.001 0.000 0.881 104 K N 1.473 121.877 120.400 0.008 0.000 2.276 104 K HA 0.033 4.352 4.320 -0.000 0.000 0.259 104 K C 1.302 177.904 176.600 0.003 0.000 1.001 104 K CA -0.643 55.646 56.287 0.003 0.000 0.927 104 K CB 0.283 32.786 32.500 0.006 0.000 0.969 104 K HN 0.268 nan 8.250 nan 0.000 0.490 105 L N 2.553 123.777 121.223 0.002 0.000 2.081 105 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 105 L C 1.573 178.449 176.870 0.010 0.000 1.080 105 L CA 2.151 56.995 54.840 0.006 0.000 0.754 105 L CB -0.618 41.444 42.059 0.006 0.000 0.893 105 L HN 0.796 nan 8.230 nan 0.000 0.433 106 D N -2.018 118.387 120.400 0.008 0.000 2.363 106 D HA -0.165 4.474 4.640 -0.000 0.000 0.226 106 D C 1.660 177.966 176.300 0.011 0.000 1.020 106 D CA 0.720 54.725 54.000 0.009 0.000 0.892 106 D CB -0.374 40.431 40.800 0.008 0.000 0.900 106 D HN 0.550 nan 8.370 nan 0.000 0.531 107 Q N -0.409 119.398 119.800 0.011 0.000 2.356 107 Q HA 0.263 4.603 4.340 -0.000 0.000 0.205 107 Q C 0.146 176.154 176.000 0.014 0.000 0.901 107 Q CA -0.027 55.784 55.803 0.013 0.000 0.938 107 Q CB 0.754 29.501 28.738 0.015 0.000 1.081 107 Q HN 0.323 nan 8.270 nan 0.000 0.517 108 L N 2.868 124.099 121.223 0.013 0.000 2.257 108 L HA 0.350 4.689 4.340 -0.000 0.000 0.290 108 L C -2.164 174.717 176.870 0.018 0.000 1.044 108 L CA -2.195 52.654 54.840 0.014 0.000 0.810 108 L CB 0.641 42.707 42.059 0.012 0.000 1.193 108 L HN -0.139 nan 8.230 nan 0.000 0.425 109 P HA 0.045 nan 4.420 nan 0.000 0.264 109 P C -0.719 176.591 177.300 0.016 0.000 1.183 109 P CA 0.137 63.247 63.100 0.017 0.000 0.763 109 P CB 0.703 32.414 31.700 0.018 0.000 0.807 110 I N 2.722 123.300 120.570 0.014 0.000 2.439 110 I HA 0.191 4.361 4.170 -0.000 0.000 0.285 110 I C 0.934 177.055 176.117 0.006 0.000 1.021 110 I CA -0.358 60.950 61.300 0.014 0.000 1.091 110 I CB 1.295 39.306 38.000 0.018 0.000 1.242 110 I HN 0.171 nan 8.210 nan 0.000 0.439 111 K N 4.824 125.225 120.400 0.001 0.000 2.366 111 K HA 0.373 4.693 4.320 -0.000 0.000 0.198 111 K C 0.739 177.335 176.600 -0.008 0.000 1.044 111 K CA 0.578 56.862 56.287 -0.005 0.000 0.973 111 K CB 0.001 32.495 32.500 -0.011 0.000 0.767 111 K HN 0.922 nan 8.250 nan 0.000 0.475 112 G N 0.956 109.752 108.800 -0.006 0.000 2.343 112 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.562 112 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.562 112 G C -1.722 173.168 174.900 -0.016 0.000 1.269 112 G CA -0.942 44.153 45.100 -0.007 0.000 1.011 112 G HN 0.022 nan 8.290 nan 0.000 0.498 113 D N 0.111 120.501 120.400 -0.017 0.000 2.354 113 D HA 0.570 5.210 4.640 -0.000 0.000 0.247 113 D C 0.331 176.602 176.300 -0.048 0.000 1.138 113 D CA 0.451 54.434 54.000 -0.029 0.000 0.958 113 D CB 1.084 41.874 40.800 -0.017 0.000 1.144 113 D HN 0.374 nan 8.370 nan 0.000 0.458 114 T N 1.145 115.656 114.554 -0.072 0.000 2.758 114 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 114 T C 0.163 174.823 174.700 -0.068 0.000 0.981 114 T CA -0.452 61.602 62.100 -0.077 0.000 0.965 114 T CB 0.373 69.175 68.868 -0.109 0.000 0.927 114 T HN 0.140 nan 8.240 nan 0.000 0.448 115 I N 4.538 125.072 120.570 -0.060 0.000 2.468 115 I HA 0.433 4.603 4.170 -0.000 0.000 0.284 115 I C -0.570 175.504 176.117 -0.072 0.000 1.038 115 I CA -0.674 60.590 61.300 -0.060 0.000 1.083 115 I CB 1.518 39.489 38.000 -0.049 0.000 1.223 115 I HN 0.456 nan 8.210 nan 0.000 0.443 116 I N 4.999 125.520 120.570 -0.082 0.000 2.359 116 I HA 0.434 4.603 4.170 -0.000 0.000 0.294 116 I C 1.119 177.153 176.117 -0.138 0.000 0.987 116 I CA -0.186 61.053 61.300 -0.101 0.000 1.225 116 I CB 1.654 39.601 38.000 -0.088 0.000 1.366 116 I HN 0.625 nan 8.210 nan 0.000 0.466 117 G N 5.518 114.211 108.800 -0.179 0.000 2.485 117 G HA2 0.179 4.139 3.960 -0.000 0.000 0.260 117 G HA3 0.179 4.139 3.960 -0.000 0.000 0.260 117 G C -0.098 174.573 174.900 -0.380 0.000 1.459 117 G CA -0.588 44.355 45.100 -0.263 0.000 1.060 117 G HN 0.627 nan 8.290 nan 0.000 0.546 118 N N 0.097 118.399 118.700 -0.663 0.000 2.492 118 N HA 0.230 4.970 4.740 -0.000 0.000 0.289 118 N C -0.440 174.570 175.510 -0.832 0.000 1.133 118 N CA -0.226 52.267 53.050 -0.928 0.000 0.961 118 N CB 1.543 38.853 38.487 -1.962 0.000 1.186 118 N HN 0.530 nan 8.380 nan 0.000 0.493 119 D N -0.060 120.067 120.400 -0.455 0.000 2.772 119 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 119 D C -1.239 175.011 176.300 -0.084 0.000 1.143 119 D CA 0.531 54.458 54.000 -0.122 0.000 0.700 119 D CB -0.915 39.870 40.800 -0.026 0.000 1.076 119 D HN 0.159 nan 8.370 nan 0.000 0.430 120 V N 0.951 120.807 119.914 -0.096 0.000 2.439 120 V HA 0.452 4.572 4.120 -0.000 0.000 0.282 120 V C 0.217 176.382 176.094 0.117 0.000 1.039 120 V CA -0.697 61.577 62.300 -0.043 0.000 0.913 120 V CB 1.456 33.209 31.823 -0.116 0.000 0.983 120 V HN 0.322 nan 8.190 nan 0.000 0.460 121 W N 7.263 128.529 121.300 -0.056 0.000 2.329 121 W HA 0.622 5.282 4.660 -0.000 0.000 0.312 121 W C -1.126 175.364 176.519 -0.048 0.000 1.054 121 W CA -1.519 55.807 57.345 -0.031 0.000 1.245 121 W CB 0.866 30.333 29.460 0.012 0.000 1.255 121 W HN 0.271 nan 8.180 nan 0.000 0.436 122 I N 6.783 127.356 120.570 0.004 0.000 2.330 122 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 122 I C 1.175 177.157 176.117 -0.225 0.000 1.001 122 I CA -0.633 60.565 61.300 -0.170 0.000 1.193 122 I CB 0.244 38.206 38.000 -0.063 0.000 1.345 122 I HN 0.591 nan 8.210 nan 0.000 0.461 123 G N 5.082 113.629 108.800 -0.421 0.000 2.651 123 G HA2 0.107 4.067 3.960 -0.000 0.000 0.260 123 G HA3 0.107 4.067 3.960 -0.000 0.000 0.260 123 G C 0.088 174.949 174.900 -0.065 0.000 1.216 123 G CA -0.566 44.355 45.100 -0.299 0.000 0.913 123 G HN 0.680 nan 8.290 nan 0.000 0.535 124 K N 0.062 120.467 120.400 0.007 0.000 2.524 124 K HA -0.036 4.283 4.320 -0.000 0.000 0.279 124 K C -0.023 176.589 176.600 0.020 0.000 0.993 124 K CA 0.632 56.944 56.287 0.041 0.000 1.030 124 K CB 0.122 32.651 32.500 0.048 0.000 0.891 124 K HN 0.510 nan 8.250 nan 0.000 0.488 125 D N 0.701 121.131 120.400 0.050 0.000 3.039 125 D HA -0.172 4.468 4.640 -0.000 0.000 0.222 125 D C -0.362 175.946 176.300 0.013 0.000 1.179 125 D CA 0.778 54.801 54.000 0.039 0.000 0.880 125 D CB -1.249 39.567 40.800 0.026 0.000 1.115 125 D HN 0.246 nan 8.370 nan 0.000 0.416 126 V N 0.497 120.412 119.914 0.001 0.000 2.763 126 V HA 0.093 4.212 4.120 -0.000 0.000 0.306 126 V C 1.031 177.119 176.094 -0.009 0.000 1.059 126 V CA -0.100 62.186 62.300 -0.023 0.000 1.138 126 V CB 1.704 33.497 31.823 -0.050 0.000 0.940 126 V HN -0.040 nan 8.190 nan 0.000 0.489 127 V N 6.306 126.208 119.914 -0.020 0.000 2.370 127 V HA 0.434 4.554 4.120 -0.000 0.000 0.283 127 V C -0.043 176.034 176.094 -0.029 0.000 1.023 127 V CA -0.380 61.908 62.300 -0.020 0.000 0.857 127 V CB 1.502 33.317 31.823 -0.014 0.000 0.985 127 V HN 0.613 nan 8.190 nan 0.000 0.443 128 I N 5.918 126.468 120.570 -0.033 0.000 2.307 128 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 128 I C 0.175 176.267 176.117 -0.041 0.000 1.021 128 I CA -0.248 61.028 61.300 -0.041 0.000 1.224 128 I CB 1.160 39.133 38.000 -0.044 0.000 1.376 128 I HN 0.419 nan 8.210 nan 0.000 0.470 129 M N 7.176 126.756 119.600 -0.034 0.000 2.202 129 M HA 0.356 4.836 4.480 -0.000 0.000 0.316 129 M C -2.252 174.027 176.300 -0.035 0.000 1.138 129 M CA -2.238 53.046 55.300 -0.026 0.000 1.151 129 M CB -0.441 32.146 32.600 -0.021 0.000 1.422 129 M HN 0.105 nan 8.290 nan 0.000 0.471 130 P HA 0.179 nan 4.420 nan 0.000 0.269 130 P C 0.630 177.908 177.300 -0.037 0.000 1.209 130 P CA 0.736 63.812 63.100 -0.039 0.000 0.776 130 P CB 0.398 32.083 31.700 -0.025 0.000 0.876 131 G N 0.336 109.110 108.800 -0.043 0.000 2.179 131 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 131 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 131 G C 0.117 174.997 174.900 -0.034 0.000 0.977 131 G CA -0.165 44.915 45.100 -0.033 0.000 0.641 131 G HN 0.535 nan 8.290 nan 0.000 0.533 132 V N 1.679 121.569 119.914 -0.041 0.000 2.649 132 V HA 0.525 4.645 4.120 -0.000 0.000 0.292 132 V C 0.159 176.226 176.094 -0.044 0.000 1.055 132 V CA -0.276 62.000 62.300 -0.041 0.000 1.023 132 V CB 1.623 33.420 31.823 -0.044 0.000 0.992 132 V HN 0.239 nan 8.190 nan 0.000 0.480 133 K N 5.654 126.029 120.400 -0.040 0.000 2.292 133 K HA 0.621 4.941 4.320 -0.000 0.000 0.257 133 K C -0.987 175.583 176.600 -0.051 0.000 0.940 133 K CA -0.341 55.919 56.287 -0.044 0.000 0.811 133 K CB 2.306 34.786 32.500 -0.034 0.000 1.120 133 K HN 0.467 nan 8.250 nan 0.000 0.428 134 I N 1.542 122.072 120.570 -0.066 0.000 2.418 134 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 134 I C 0.772 176.829 176.117 -0.100 0.000 1.008 134 I CA -0.851 60.401 61.300 -0.079 0.000 1.104 134 I CB 2.024 39.972 38.000 -0.087 0.000 1.264 134 I HN 0.593 nan 8.210 nan 0.000 0.438 135 G N 4.128 112.872 108.800 -0.092 0.000 2.606 135 G HA2 0.142 4.102 3.960 -0.000 0.000 0.252 135 G HA3 0.142 4.102 3.960 -0.000 0.000 0.252 135 G C -0.258 174.525 174.900 -0.196 0.000 1.206 135 G CA -0.480 44.560 45.100 -0.101 0.000 0.861 135 G HN 0.568 nan 8.290 nan 0.000 0.561 136 D N -0.205 120.056 120.400 -0.232 0.000 2.548 136 D HA 0.217 4.857 4.640 -0.000 0.000 0.231 136 D C 1.531 177.429 176.300 -0.671 0.000 1.142 136 D CA 1.770 55.505 54.000 -0.442 0.000 0.866 136 D CB 0.701 41.307 40.800 -0.324 0.000 1.190 136 D HN 0.882 nan 8.370 nan 0.000 0.469 137 G N 0.855 109.203 108.800 -0.754 0.000 2.196 137 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.268 137 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.268 137 G C 0.578 175.167 174.900 -0.519 0.000 0.975 137 G CA 0.602 45.143 45.100 -0.932 0.000 0.648 137 G HN 0.889 nan 8.290 nan 0.000 0.538 138 A N -0.567 122.055 122.820 -0.331 0.000 2.406 138 A HA 0.668 4.987 4.320 -0.000 0.000 0.243 138 A C 0.389 177.929 177.584 -0.073 0.000 1.082 138 A CA 0.429 52.373 52.037 -0.155 0.000 0.786 138 A CB 0.372 19.295 19.000 -0.129 0.000 1.029 138 A HN 0.868 nan 8.150 nan 0.000 0.495 139 I N 1.316 121.847 120.570 -0.064 0.000 2.466 139 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 139 I C -0.967 175.028 176.117 -0.203 0.000 1.026 139 I CA -0.652 60.590 61.300 -0.096 0.000 1.078 139 I CB 2.105 40.092 38.000 -0.021 0.000 1.249 139 I HN 0.276 nan 8.210 nan 0.000 0.429 140 V N 5.628 125.360 119.914 -0.303 0.000 2.357 140 V HA 0.510 4.630 4.120 -0.000 0.000 0.284 140 V C 0.612 176.471 176.094 -0.392 0.000 1.018 140 V CA -0.732 61.404 62.300 -0.274 0.000 0.841 140 V CB 1.448 33.153 31.823 -0.197 0.000 0.991 140 V HN 0.848 nan 8.190 nan 0.000 0.437 141 A N 4.239 126.877 122.820 -0.303 0.000 2.520 141 A HA 0.614 4.934 4.320 -0.000 0.000 0.235 141 A C 0.987 178.427 177.584 -0.240 0.000 1.065 141 A CA 0.416 52.276 52.037 -0.296 0.000 0.764 141 A CB 0.132 19.023 19.000 -0.181 0.000 1.002 141 A HN 1.561 nan 8.150 nan 0.000 0.502 142 A N 2.483 125.171 122.820 -0.220 0.000 2.587 142 A HA 0.273 4.593 4.320 -0.000 0.000 0.233 142 A C 1.069 178.603 177.584 -0.083 0.000 1.049 142 A CA 0.691 52.654 52.037 -0.123 0.000 0.754 142 A CB -0.398 18.562 19.000 -0.067 0.000 0.977 142 A HN 1.372 nan 8.150 nan 0.000 0.509 143 N N -0.297 118.369 118.700 -0.056 0.000 2.828 143 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 143 N C 0.011 175.494 175.510 -0.045 0.000 1.044 143 N CA 1.185 54.212 53.050 -0.038 0.000 0.851 143 N CB -1.595 36.875 38.487 -0.027 0.000 1.136 143 N HN 0.642 nan 8.380 nan 0.000 0.572 144 S N 0.327 115.989 115.700 -0.065 0.000 2.593 144 S HA 0.376 4.846 4.470 -0.000 0.000 0.269 144 S C 0.684 175.256 174.600 -0.047 0.000 1.334 144 S CA -0.331 57.831 58.200 -0.062 0.000 1.015 144 S CB 2.175 65.325 63.200 -0.084 0.000 0.912 144 S HN 0.119 nan 8.310 nan 0.000 0.541 145 V N 2.957 122.846 119.914 -0.041 0.000 2.349 145 V HA 0.278 4.398 4.120 -0.000 0.000 0.284 145 V C -0.498 175.574 176.094 -0.037 0.000 1.014 145 V CA -0.661 61.618 62.300 -0.033 0.000 0.826 145 V CB 1.388 33.196 31.823 -0.025 0.000 1.009 145 V HN 0.656 nan 8.190 nan 0.000 0.431 146 V N 6.326 126.216 119.914 -0.040 0.000 2.385 146 V HA 0.214 4.334 4.120 -0.000 0.000 0.269 146 V C 0.883 176.956 176.094 -0.036 0.000 1.043 146 V CA 0.184 62.459 62.300 -0.043 0.000 0.906 146 V CB 1.340 33.132 31.823 -0.051 0.000 0.995 146 V HN 0.794 nan 8.190 nan 0.000 0.467 147 V N 2.101 121.996 119.914 -0.032 0.000 3.612 147 V HA 0.390 4.510 4.120 -0.000 0.000 0.268 147 V C 0.492 176.571 176.094 -0.026 0.000 1.365 147 V CA 0.395 62.679 62.300 -0.027 0.000 1.044 147 V CB -0.227 31.582 31.823 -0.023 0.000 0.820 147 V HN 0.822 nan 8.190 nan 0.000 0.444 148 K N -0.361 120.023 120.400 -0.027 0.000 2.433 148 K HA 0.554 4.874 4.320 -0.000 0.000 0.252 148 K C -1.498 175.085 176.600 -0.028 0.000 1.015 148 K CA -0.846 55.426 56.287 -0.024 0.000 0.860 148 K CB 1.416 33.905 32.500 -0.020 0.000 1.359 148 K HN -0.038 nan 8.250 nan 0.000 0.452 149 D N 0.831 121.216 120.400 -0.024 0.000 2.423 149 D HA 0.190 4.830 4.640 -0.000 0.000 0.238 149 D C -0.290 175.993 176.300 -0.027 0.000 1.142 149 D CA 0.284 54.268 54.000 -0.026 0.000 0.884 149 D CB 0.493 41.281 40.800 -0.019 0.000 1.199 149 D HN 0.374 nan 8.370 nan 0.000 0.438 150 I N 1.284 121.833 120.570 -0.034 0.000 2.436 150 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 150 I C 0.358 176.458 176.117 -0.028 0.000 1.010 150 I CA -0.946 60.333 61.300 -0.035 0.000 1.098 150 I CB 1.756 39.725 38.000 -0.052 0.000 1.266 150 I HN 0.305 nan 8.210 nan 0.000 0.434 151 A N 7.823 130.637 122.820 -0.009 0.000 2.366 151 A HA 0.531 4.851 4.320 -0.000 0.000 0.249 151 A C -2.440 175.154 177.584 0.017 0.000 1.084 151 A CA -1.111 50.933 52.037 0.013 0.000 0.794 151 A CB -0.420 18.600 19.000 0.032 0.000 1.034 151 A HN 0.408 nan 8.150 nan 0.000 0.491 152 P HA 0.149 nan 4.420 nan 0.000 0.267 152 P C -0.620 176.782 177.300 0.169 0.000 1.200 152 P CA 0.727 63.866 63.100 0.066 0.000 0.772 152 P CB -0.117 31.704 31.700 0.202 0.000 0.855 153 Y N -1.776 118.565 120.300 0.068 0.000 4.079 153 Y HA -0.230 4.320 4.550 -0.000 0.000 0.223 153 Y C 0.610 176.504 175.900 -0.010 0.000 1.155 153 Y CA 0.197 58.338 58.100 0.069 0.000 1.805 153 Y CB -1.633 36.932 38.460 0.175 0.000 1.571 153 Y HN 0.342 nan 8.280 nan 0.000 0.654 154 M N 0.805 120.435 119.600 0.051 0.000 2.277 154 M HA 0.342 4.822 4.480 -0.000 0.000 0.350 154 M C 0.246 176.525 176.300 -0.035 0.000 1.180 154 M CA -0.388 54.916 55.300 0.007 0.000 1.103 154 M CB 0.947 33.544 32.600 -0.004 0.000 1.577 154 M HN 0.110 nan 8.290 nan 0.000 0.459 155 L N 2.568 123.764 121.223 -0.046 0.000 2.331 155 L HA 0.568 4.907 4.340 -0.000 0.000 0.278 155 L C 0.235 177.066 176.870 -0.065 0.000 1.106 155 L CA -0.455 54.347 54.840 -0.064 0.000 0.824 155 L CB 0.635 42.658 42.059 -0.060 0.000 1.142 155 L HN 0.791 nan 8.230 nan 0.000 0.443 156 A N 2.428 125.195 122.820 -0.087 0.000 2.498 156 A HA 0.976 5.296 4.320 -0.000 0.000 0.298 156 A C -0.342 177.183 177.584 -0.099 0.000 1.075 156 A CA -0.185 51.804 52.037 -0.080 0.000 0.714 156 A CB 2.043 20.997 19.000 -0.075 0.000 1.299 156 A HN 0.759 nan 8.150 nan 0.000 0.407 157 G N -1.057 107.695 108.800 -0.079 0.000 2.632 157 G HA2 0.853 4.813 3.960 -0.000 0.000 0.292 157 G HA3 0.853 4.813 3.960 -0.000 0.000 0.292 157 G C -0.147 174.717 174.900 -0.061 0.000 1.465 157 G CA 0.392 45.442 45.100 -0.084 0.000 0.824 157 G HN 2.603 nan 8.290 nan 0.000 0.509 158 G N -0.148 108.617 108.800 -0.058 0.000 2.462 158 G HA2 0.377 4.337 3.960 -0.000 0.000 0.685 158 G HA3 0.377 4.337 3.960 -0.000 0.000 0.685 158 G C -1.146 173.731 174.900 -0.039 0.000 1.295 158 G CA -0.042 45.032 45.100 -0.043 0.000 0.941 158 G HN 1.784 nan 8.290 nan 0.000 0.554 159 N N 1.242 119.924 118.700 -0.031 0.000 2.609 159 N HA 0.574 5.314 4.740 -0.000 0.000 0.268 159 N C -1.862 173.635 175.510 -0.022 0.000 1.106 159 N CA -1.094 51.940 53.050 -0.026 0.000 0.823 159 N CB 1.323 39.796 38.487 -0.023 0.000 1.263 159 N HN 0.689 nan 8.380 nan 0.000 0.533 160 P HA 0.354 nan 4.420 nan 0.000 0.274 160 P C -0.596 176.686 177.300 -0.030 0.000 1.231 160 P CA -0.572 62.513 63.100 -0.025 0.000 0.790 160 P CB 0.857 32.543 31.700 -0.022 0.000 0.951 161 A N 2.961 125.760 122.820 -0.036 0.000 2.488 161 A HA 0.246 4.566 4.320 -0.000 0.000 0.249 161 A C 0.243 177.805 177.584 -0.037 0.000 1.083 161 A CA -0.180 51.831 52.037 -0.043 0.000 0.768 161 A CB -0.423 18.545 19.000 -0.053 0.000 1.017 161 A HN 0.612 nan 8.150 nan 0.000 0.496 162 N N 1.235 119.912 118.700 -0.037 0.000 2.292 162 N HA 0.260 5.000 4.740 -0.000 0.000 0.303 162 N C -0.944 174.545 175.510 -0.034 0.000 1.140 162 N CA -0.558 52.474 53.050 -0.031 0.000 0.788 162 N CB 1.503 39.975 38.487 -0.024 0.000 1.361 162 N HN 0.717 nan 8.380 nan 0.000 0.489 163 E N 0.976 121.159 120.200 -0.028 0.000 2.376 163 E HA 0.091 4.441 4.350 -0.000 0.000 0.266 163 E C 0.711 177.297 176.600 -0.024 0.000 1.009 163 E CA 0.179 56.563 56.400 -0.026 0.000 0.902 163 E CB 1.121 30.811 29.700 -0.016 0.000 0.972 163 E HN 0.482 nan 8.360 nan 0.000 0.439 164 I N 2.772 123.325 120.570 -0.028 0.000 2.512 164 I HA -0.019 4.151 4.170 -0.000 0.000 0.247 164 I C 0.623 176.729 176.117 -0.018 0.000 1.094 164 I CA 0.701 61.986 61.300 -0.025 0.000 1.427 164 I CB 0.125 38.105 38.000 -0.033 0.000 1.149 164 I HN 0.483 nan 8.210 nan 0.000 0.438 165 K N 0.091 120.478 120.400 -0.020 0.000 2.642 165 K HA 0.358 4.677 4.320 -0.000 0.000 0.290 165 K C -1.384 175.206 176.600 -0.016 0.000 1.006 165 K CA -0.843 55.435 56.287 -0.014 0.000 0.869 165 K CB 0.986 33.477 32.500 -0.015 0.000 1.499 165 K HN -0.151 nan 8.250 nan 0.000 0.403 166 Q N 1.095 120.894 119.800 -0.003 0.000 2.332 166 Q HA 0.147 4.486 4.340 -0.000 0.000 0.263 166 Q C 0.550 176.512 176.000 -0.063 0.000 0.979 166 Q CA -0.052 55.753 55.803 0.004 0.000 0.885 166 Q CB 1.101 29.864 28.738 0.042 0.000 1.218 166 Q HN 0.454 nan 8.270 nan 0.000 0.405 167 R N 1.318 121.727 120.500 -0.152 0.000 2.096 167 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 167 R C -0.055 175.880 176.300 -0.608 0.000 1.127 167 R CA 1.108 56.931 56.100 -0.461 0.000 0.968 167 R CB 0.154 30.002 30.300 -0.752 0.000 0.861 167 R HN 0.370 nan 8.270 nan 0.000 0.440 168 F N 0.161 120.154 119.950 0.071 0.000 2.640 168 F HA 0.160 4.687 4.527 -0.000 0.000 0.324 168 F C 0.052 175.857 175.800 0.009 0.000 1.077 168 F CA -2.310 55.702 58.000 0.020 0.000 0.965 168 F CB 0.480 39.459 39.000 -0.036 0.000 1.351 168 F HN -0.057 nan 8.300 nan 0.000 0.487 169 D N 0.579 121.107 120.400 0.213 0.000 2.419 169 D HA -0.059 4.581 4.640 -0.000 0.000 0.236 169 D C 0.727 177.082 176.300 0.092 0.000 1.165 169 D CA -0.065 54.002 54.000 0.112 0.000 0.882 169 D CB 1.082 41.926 40.800 0.075 0.000 1.201 169 D HN 0.593 nan 8.370 nan 0.000 0.443 170 Q N 0.902 120.741 119.800 0.064 0.000 2.135 170 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 170 Q C 1.459 177.479 176.000 0.034 0.000 0.981 170 Q CA 2.363 58.198 55.803 0.054 0.000 0.856 170 Q CB -0.438 28.327 28.738 0.045 0.000 0.902 170 Q HN 0.720 nan 8.270 nan 0.000 0.425 171 D N -1.768 118.644 120.400 0.021 0.000 2.117 171 D HA -0.129 4.510 4.640 -0.000 0.000 0.197 171 D C 1.507 177.794 176.300 -0.023 0.000 0.987 171 D CA 1.870 55.871 54.000 0.002 0.000 0.829 171 D CB -0.214 40.586 40.800 -0.001 0.000 0.961 171 D HN 0.301 nan 8.370 nan 0.000 0.460 172 T N 0.109 114.642 114.554 -0.035 0.000 2.684 172 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 172 T C 2.053 176.660 174.700 -0.154 0.000 1.036 172 T CA 1.230 63.264 62.100 -0.110 0.000 1.148 172 T CB -0.321 68.463 68.868 -0.140 0.000 0.863 172 T HN 0.206 nan 8.240 nan 0.000 0.436 173 I N 1.475 121.994 120.570 -0.084 0.000 2.163 173 I HA -0.221 3.948 4.170 -0.000 0.000 0.243 173 I C 2.450 178.532 176.117 -0.058 0.000 1.085 173 I CA 1.103 62.322 61.300 -0.134 0.000 1.347 173 I CB -0.405 37.619 38.000 0.040 0.000 1.044 173 I HN 0.192 nan 8.210 nan 0.000 0.408 174 N N 0.479 119.178 118.700 -0.002 0.000 2.166 174 N HA -0.240 4.500 4.740 -0.000 0.000 0.186 174 N C 1.798 177.310 175.510 0.002 0.000 1.019 174 N CA 1.180 54.244 53.050 0.023 0.000 0.856 174 N CB -0.415 38.088 38.487 0.027 0.000 0.993 174 N HN 0.365 nan 8.380 nan 0.000 0.426 175 Q N 1.049 120.830 119.800 -0.032 0.000 2.061 175 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 175 Q C 2.035 178.004 176.000 -0.052 0.000 0.984 175 Q CA 1.262 57.041 55.803 -0.040 0.000 0.846 175 Q CB -0.398 28.306 28.738 -0.057 0.000 0.902 175 Q HN 0.364 nan 8.270 nan 0.000 0.421 176 L N -0.311 120.855 121.223 -0.095 0.000 2.083 176 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 176 L C 2.333 179.217 176.870 0.024 0.000 1.083 176 L CA 0.956 55.756 54.840 -0.067 0.000 0.752 176 L CB -0.446 41.511 42.059 -0.170 0.000 0.899 176 L HN 0.295 nan 8.230 nan 0.000 0.433 177 L N -0.596 120.696 121.223 0.116 0.000 2.201 177 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 177 L C 2.063 178.974 176.870 0.069 0.000 1.105 177 L CA 1.052 56.008 54.840 0.193 0.000 0.775 177 L CB -0.434 41.752 42.059 0.212 0.000 0.913 177 L HN 0.291 nan 8.230 nan 0.000 0.440 178 D N 0.319 120.729 120.400 0.017 0.000 2.137 178 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 178 D C 2.224 178.497 176.300 -0.046 0.000 0.970 178 D CA 0.888 54.888 54.000 0.000 0.000 0.837 178 D CB 0.146 40.953 40.800 0.011 0.000 0.981 178 D HN 0.170 nan 8.370 nan 0.000 0.475 179 I N 0.424 120.944 120.570 -0.083 0.000 2.226 179 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 179 I C 0.540 176.455 176.117 -0.337 0.000 1.100 179 I CA 0.846 62.092 61.300 -0.089 0.000 1.374 179 I CB -0.275 37.687 38.000 -0.064 0.000 1.057 179 I HN 0.029 nan 8.210 nan 0.000 0.413 180 K N 1.363 121.342 120.400 -0.703 0.000 3.689 180 K HA -0.215 4.105 4.320 -0.000 0.000 0.276 180 K C 0.739 176.343 176.600 -1.660 0.000 0.932 180 K CA 0.480 55.897 56.287 -1.450 0.000 0.758 180 K CB -1.384 30.684 32.500 -0.721 0.000 1.500 180 K HN 0.703 nan 8.250 nan 0.000 0.448 181 W N 0.229 120.471 121.300 -1.764 0.000 2.350 181 W HA -0.245 4.414 4.660 -0.000 0.000 0.289 181 W C 1.166 176.994 176.519 -1.152 0.000 1.215 181 W CA 1.411 57.509 57.345 -2.079 0.000 1.236 181 W CB -1.199 27.179 29.460 -1.802 0.000 1.130 181 W HN 0.594 nan 8.180 nan 0.000 0.541 182 W N 1.922 122.531 121.300 -1.152 0.000 2.468 182 W HA -0.021 4.639 4.660 -0.000 0.000 0.262 182 W C 1.173 177.619 176.519 -0.121 0.000 1.241 182 W CA 1.149 58.043 57.345 -0.752 0.000 1.232 182 W CB -1.751 27.246 29.460 -0.771 0.000 1.124 182 W HN -0.233 nan 8.180 nan 0.000 0.597 183 N N -0.790 117.800 118.700 -0.184 0.000 2.236 183 N HA -0.014 4.725 4.740 -0.000 0.000 0.196 183 N C -0.029 175.598 175.510 0.196 0.000 1.114 183 N CA -0.042 53.047 53.050 0.066 0.000 0.859 183 N CB -0.365 38.132 38.487 0.017 0.000 0.982 183 N HN -0.005 nan 8.380 nan 0.000 0.493 184 W N 2.277 123.601 121.300 0.040 0.000 2.112 184 W HA 0.221 4.880 4.660 -0.000 0.000 0.349 184 W C -1.796 174.784 176.519 0.101 0.000 1.289 184 W CA -2.060 55.319 57.345 0.058 0.000 1.256 184 W CB -0.997 28.503 29.460 0.066 0.000 1.148 184 W HN -0.074 nan 8.180 nan 0.000 0.590 185 P HA -0.103 nan 4.420 nan 0.000 0.264 185 P C 1.112 178.553 177.300 0.235 0.000 1.183 185 P CA 0.043 63.263 63.100 0.201 0.000 0.763 185 P CB 0.479 32.241 31.700 0.103 0.000 0.807 186 I N 2.874 123.579 120.570 0.226 0.000 2.248 186 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 186 I C 1.311 177.529 176.117 0.167 0.000 1.107 186 I CA 1.868 63.309 61.300 0.234 0.000 1.373 186 I CB -0.466 37.683 38.000 0.248 0.000 1.055 186 I HN 0.296 nan 8.210 nan 0.000 0.418 187 D N 0.305 120.777 120.400 0.121 0.000 2.178 187 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 187 D C 2.299 178.633 176.300 0.057 0.000 0.974 187 D CA 1.200 55.246 54.000 0.076 0.000 0.841 187 D CB -0.074 40.755 40.800 0.048 0.000 0.953 187 D HN 0.339 nan 8.370 nan 0.000 0.478 188 I N 1.048 121.654 120.570 0.061 0.000 2.286 188 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 188 I C 2.562 178.764 176.117 0.141 0.000 1.104 188 I CA 0.556 61.857 61.300 0.002 0.000 1.397 188 I CB -0.712 37.203 38.000 -0.141 0.000 1.072 188 I HN 0.000 nan 8.210 nan 0.000 0.417 189 I N 1.222 121.972 120.570 0.301 0.000 2.091 189 I HA -0.370 3.799 4.170 -0.000 0.000 0.239 189 I C 2.317 178.503 176.117 0.116 0.000 1.061 189 I CA 1.540 63.023 61.300 0.305 0.000 1.317 189 I CB -0.667 37.497 38.000 0.272 0.000 1.031 189 I HN 0.273 nan 8.210 nan 0.000 0.401 190 N N 0.884 119.635 118.700 0.084 0.000 2.094 190 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 190 N C 1.702 177.219 175.510 0.012 0.000 1.023 190 N CA 1.488 54.559 53.050 0.035 0.000 0.857 190 N CB -0.390 38.124 38.487 0.045 0.000 1.013 190 N HN 0.472 nan 8.380 nan 0.000 0.426 191 E N -0.096 120.112 120.200 0.013 0.000 2.265 191 E HA -0.013 4.336 4.350 -0.000 0.000 0.196 191 E C 0.497 177.085 176.600 -0.020 0.000 0.996 191 E CA 0.607 56.999 56.400 -0.014 0.000 0.832 191 E CB 0.070 29.748 29.700 -0.036 0.000 0.756 191 E HN 0.367 nan 8.360 nan 0.000 0.491 192 N N -0.227 118.475 118.700 0.004 0.000 2.197 192 N HA 0.152 4.892 4.740 -0.000 0.000 0.228 192 N C 1.169 176.637 175.510 -0.069 0.000 1.212 192 N CA 0.006 53.060 53.050 0.007 0.000 0.883 192 N CB 0.744 39.313 38.487 0.136 0.000 1.107 192 N HN 0.119 nan 8.380 nan 0.000 0.519 193 I N 1.113 121.622 120.570 -0.101 0.000 2.151 193 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 193 I C 1.594 177.597 176.117 -0.190 0.000 1.080 193 I CA 1.369 62.554 61.300 -0.191 0.000 1.339 193 I CB -0.026 37.887 38.000 -0.146 0.000 1.039 193 I HN -0.031 nan 8.210 nan 0.000 0.409 194 D N 0.930 121.257 120.400 -0.123 0.000 2.178 194 D HA -0.162 4.477 4.640 -0.000 0.000 0.201 194 D C 2.146 178.372 176.300 -0.124 0.000 0.980 194 D CA 1.238 55.173 54.000 -0.108 0.000 0.842 194 D CB -0.125 40.632 40.800 -0.073 0.000 0.948 194 D HN 0.390 nan 8.370 nan 0.000 0.472 195 K N 0.021 120.347 120.400 -0.125 0.000 2.167 195 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 195 K C 2.238 178.714 176.600 -0.206 0.000 1.052 195 K CA 0.243 56.456 56.287 -0.124 0.000 0.956 195 K CB 0.213 32.671 32.500 -0.070 0.000 0.735 195 K HN 0.125 nan 8.250 nan 0.000 0.451 196 I N 1.139 121.512 120.570 -0.328 0.000 2.286 196 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 196 I C 2.001 177.863 176.117 -0.425 0.000 1.115 196 I CA 1.211 62.144 61.300 -0.610 0.000 1.392 196 I CB -0.115 37.216 38.000 -1.115 0.000 1.065 196 I HN 0.097 nan 8.210 nan 0.000 0.418 197 L N 0.536 121.583 121.223 -0.293 0.000 2.156 197 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 197 L C 1.755 178.565 176.870 -0.099 0.000 1.095 197 L CA 1.038 55.777 54.840 -0.168 0.000 0.770 197 L CB -0.481 41.497 42.059 -0.135 0.000 0.914 197 L HN 0.409 nan 8.230 nan 0.000 0.439 198 D N -2.778 117.556 120.400 -0.110 0.000 2.369 198 D HA -0.059 4.580 4.640 -0.000 0.000 0.211 198 D C 0.694 176.929 176.300 -0.108 0.000 1.077 198 D CA -0.071 53.883 54.000 -0.077 0.000 0.842 198 D CB -0.020 40.743 40.800 -0.062 0.000 0.947 198 D HN 0.039 nan 8.370 nan 0.000 0.509 199 N N -0.670 117.934 118.700 -0.160 0.000 2.936 199 N HA -0.238 4.501 4.740 -0.000 0.000 0.236 199 N C 0.941 176.343 175.510 -0.180 0.000 0.930 199 N CA 1.284 54.199 53.050 -0.224 0.000 0.966 199 N CB -1.830 36.445 38.487 -0.353 0.000 1.090 199 N HN 0.343 nan 8.380 nan 0.000 0.592 200 S N -0.083 115.540 115.700 -0.128 0.000 2.507 200 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 200 S C 1.946 176.505 174.600 -0.068 0.000 0.988 200 S CA 0.736 58.881 58.200 -0.091 0.000 0.944 200 S CB -0.833 62.326 63.200 -0.069 0.000 0.762 200 S HN 0.588 nan 8.310 nan 0.000 0.526 201 I N 0.937 121.465 120.570 -0.070 0.000 2.399 201 I HA -0.169 4.001 4.170 -0.000 0.000 0.254 201 I C 2.346 178.466 176.117 0.005 0.000 1.146 201 I CA 1.546 62.849 61.300 0.006 0.000 1.412 201 I CB -0.978 37.034 38.000 0.020 0.000 1.076 201 I HN 0.449 nan 8.210 nan 0.000 0.432 202 I N -1.019 119.515 120.570 -0.060 0.000 2.756 202 I HA -0.020 4.150 4.170 -0.000 0.000 0.262 202 I C 1.430 177.525 176.117 -0.038 0.000 1.225 202 I CA 0.614 61.877 61.300 -0.061 0.000 1.472 202 I CB -0.401 37.528 38.000 -0.119 0.000 1.094 202 I HN 0.161 nan 8.210 nan 0.000 0.454 203 R N 0.000 120.479 120.500 -0.035 0.000 2.786 203 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 203 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 203 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535