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 1qqp_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GIFPVACSDG YGGLVTTDPK TADPVYGKVF NPPRNQLPGR FTNLLDVAEA DATA SEQUENCE CPTFLRFEGG VPYVTTKTDS DRVLAQFDMS LAAKHMSNTF LAGLAQYYTQ DATA SEQUENCE YSGTINLHFM FTGPTDAKAR YMVAYAPPGM EPPKTPEAAA HCIHAEWDTG DATA SEQUENCE LNSKFTFSIP YLSAADYTYT ASDVAETTNV QGWVCLFQIT HGKADGDALV DATA SEQUENCE VLASAGKDFE LRLPVDARAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.921 174.900 0.035 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 I N -2.883 117.711 120.570 0.040 0.000 3.108 2 I HA 0.828 4.998 4.170 0.000 0.000 0.312 2 I C -0.838 175.343 176.117 0.107 0.000 1.095 2 I CA -1.376 59.972 61.300 0.080 0.000 1.000 2 I CB 2.363 40.405 38.000 0.071 0.000 1.229 2 I HN 0.400 nan 8.210 nan 0.000 0.454 3 F N 4.584 124.528 119.950 -0.009 0.000 2.541 3 F HA 0.399 4.926 4.527 0.000 0.000 0.378 3 F C -1.831 173.961 175.800 -0.013 0.000 1.068 3 F CA -1.225 56.768 58.000 -0.011 0.000 1.199 3 F CB 0.264 39.257 39.000 -0.012 0.000 1.091 3 F HN 0.350 nan 8.300 nan 0.000 0.555 4 P HA 0.424 nan 4.420 nan 0.000 0.288 4 P C -1.416 175.700 177.300 -0.306 0.000 1.267 4 P CA -0.324 62.615 63.100 -0.268 0.000 0.815 4 P CB 1.781 33.336 31.700 -0.242 0.000 0.989 5 V N -1.382 118.469 119.914 -0.105 0.000 3.078 5 V HA 0.895 5.015 4.120 0.000 0.000 0.311 5 V C -0.724 175.344 176.094 -0.044 0.000 1.138 5 V CA -1.406 60.865 62.300 -0.048 0.000 1.007 5 V CB 1.683 33.547 31.823 0.067 0.000 1.045 5 V HN 0.671 nan 8.190 nan 0.000 0.432 6 A N 1.836 124.629 122.820 -0.045 0.000 2.273 6 A HA 0.615 4.935 4.320 0.000 0.000 0.320 6 A C 0.075 177.633 177.584 -0.044 0.000 1.358 6 A CA -0.353 51.657 52.037 -0.045 0.000 0.910 6 A CB -0.193 18.775 19.000 -0.053 0.000 1.159 6 A HN 1.188 nan 8.150 nan 0.000 0.526 7 C N 3.008 122.293 119.300 -0.026 0.000 2.520 7 C HA 0.354 4.814 4.460 0.000 0.000 0.369 7 C C 1.018 175.998 174.990 -0.016 0.000 1.244 7 C CA -0.468 58.538 59.018 -0.020 0.000 1.677 7 C CB -1.541 26.198 27.740 -0.001 0.000 2.324 7 C HN 0.760 nan 8.230 nan 0.000 0.557 8 S N 2.849 118.522 115.700 -0.046 0.000 2.499 8 S HA 0.161 4.631 4.470 0.000 0.000 0.275 8 S C -0.018 174.667 174.600 0.142 0.000 1.257 8 S CA -0.365 57.831 58.200 -0.006 0.000 1.050 8 S CB 0.325 63.401 63.200 -0.207 0.000 0.937 8 S HN 0.661 nan 8.310 nan 0.000 0.490 9 D N 1.438 121.922 120.400 0.140 0.000 2.414 9 D HA 0.415 5.055 4.640 0.000 0.000 0.242 9 D C 1.332 177.751 176.300 0.198 0.000 1.129 9 D CA 1.211 55.292 54.000 0.135 0.000 0.885 9 D CB 0.731 41.578 40.800 0.078 0.000 1.198 9 D HN 0.804 nan 8.370 nan 0.000 0.437 10 G N 0.888 109.753 108.800 0.108 0.000 2.195 10 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 10 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 10 G C -0.144 174.688 174.900 -0.112 0.000 0.984 10 G CA -0.037 45.051 45.100 -0.019 0.000 0.633 10 G HN 0.466 nan 8.290 nan 0.000 0.525 11 Y N -0.939 119.362 120.300 0.001 0.000 2.562 11 Y HA 0.531 5.081 4.550 0.000 0.000 0.343 11 Y C 1.410 177.310 175.900 0.001 0.000 1.025 11 Y CA 0.065 58.166 58.100 0.001 0.000 1.082 11 Y CB 2.162 40.624 38.460 0.004 0.000 1.264 11 Y HN 0.912 nan 8.280 nan 0.000 0.478 12 G N 0.204 109.106 108.800 0.170 0.000 2.213 12 G HA2 -0.209 3.751 3.960 0.000 0.000 0.226 12 G HA3 -0.209 3.751 3.960 0.000 0.000 0.226 12 G C 0.482 175.413 174.900 0.051 0.000 0.992 12 G CA -0.308 44.849 45.100 0.096 0.000 0.632 12 G HN 1.166 nan 8.290 nan 0.000 0.511 13 G N -0.066 108.755 108.800 0.035 0.000 2.544 13 G HA2 0.566 4.526 3.960 0.000 0.000 0.242 13 G HA3 0.566 4.526 3.960 0.000 0.000 0.242 13 G C 0.299 175.205 174.900 0.010 0.000 1.247 13 G CA 0.160 45.269 45.100 0.015 0.000 0.840 13 G HN 1.228 nan 8.290 nan 0.000 0.578 14 L N 1.682 122.907 121.223 0.004 0.000 2.455 14 L HA 0.428 4.769 4.340 0.000 0.000 0.272 14 L C -0.157 176.709 176.870 -0.006 0.000 1.174 14 L CA 0.212 55.052 54.840 -0.000 0.000 0.869 14 L CB 0.948 43.005 42.059 -0.003 0.000 1.130 14 L HN 0.184 nan 8.230 nan 0.000 0.474 15 V N 4.673 124.582 119.914 -0.007 0.000 2.487 15 V HA 0.242 4.362 4.120 0.000 0.000 0.298 15 V C 1.154 177.239 176.094 -0.014 0.000 1.028 15 V CA 0.123 62.415 62.300 -0.013 0.000 0.860 15 V CB 1.518 33.333 31.823 -0.014 0.000 0.991 15 V HN 0.960 nan 8.190 nan 0.000 0.427 16 T N -0.523 114.020 114.554 -0.018 0.000 2.977 16 T HA -0.134 4.216 4.350 0.000 0.000 0.271 16 T C 1.044 175.730 174.700 -0.022 0.000 1.105 16 T CA 1.548 63.636 62.100 -0.021 0.000 1.116 16 T CB -0.318 68.536 68.868 -0.024 0.000 0.878 16 T HN 0.805 nan 8.240 nan 0.000 0.509 17 T N -0.116 114.425 114.554 -0.021 0.000 3.252 17 T HA 0.228 4.578 4.350 0.000 0.000 0.286 17 T C -0.055 174.636 174.700 -0.014 0.000 1.013 17 T CA -0.575 61.513 62.100 -0.020 0.000 0.914 17 T CB -0.234 68.621 68.868 -0.023 0.000 1.131 17 T HN 0.524 nan 8.240 nan 0.000 0.529 18 D N 2.392 122.785 120.400 -0.011 0.000 2.400 18 D HA 0.076 4.716 4.640 0.000 0.000 0.238 18 D C -1.612 174.686 176.300 -0.003 0.000 1.157 18 D CA -1.710 52.287 54.000 -0.005 0.000 0.889 18 D CB 0.724 41.524 40.800 0.000 0.000 1.199 18 D HN 0.157 nan 8.370 nan 0.000 0.436 19 P HA 0.122 nan 4.420 nan 0.000 0.249 19 P C -0.434 176.868 177.300 0.002 0.000 1.544 19 P CA -0.076 63.025 63.100 0.001 0.000 0.932 19 P CB -0.148 31.554 31.700 0.003 0.000 1.524 20 K N -0.866 119.535 120.400 0.002 0.000 2.346 20 K HA 0.676 4.996 4.320 0.000 0.000 0.238 20 K C -0.440 176.158 176.600 -0.003 0.000 1.039 20 K CA -0.682 55.606 56.287 0.001 0.000 0.861 20 K CB 1.075 33.579 32.500 0.006 0.000 1.278 20 K HN -0.149 nan 8.250 nan 0.000 0.460 21 T N -2.268 112.283 114.554 -0.004 0.000 2.940 21 T HA 0.674 5.024 4.350 0.000 0.000 0.288 21 T C 0.135 174.832 174.700 -0.006 0.000 1.033 21 T CA -0.975 61.121 62.100 -0.007 0.000 1.033 21 T CB 1.566 70.429 68.868 -0.010 0.000 1.079 21 T HN 0.755 nan 8.240 nan 0.000 0.496 22 A N 1.416 124.232 122.820 -0.007 0.000 2.296 22 A HA 0.503 4.823 4.320 0.000 0.000 0.264 22 A C 0.028 177.609 177.584 -0.005 0.000 1.097 22 A CA -0.593 51.440 52.037 -0.005 0.000 0.811 22 A CB -0.262 18.734 19.000 -0.007 0.000 1.072 22 A HN 0.878 nan 8.150 nan 0.000 0.495 23 D N 1.408 121.807 120.400 -0.003 0.000 2.304 23 D HA 0.457 5.097 4.640 0.000 0.000 0.250 23 D C -1.727 174.575 176.300 0.002 0.000 1.107 23 D CA -0.369 53.630 54.000 -0.001 0.000 0.885 23 D CB 0.597 41.397 40.800 0.000 0.000 1.192 23 D HN 0.403 nan 8.370 nan 0.000 0.436 24 P HA 0.180 nan 4.420 nan 0.000 0.279 24 P C 0.179 177.496 177.300 0.028 0.000 1.252 24 P CA -0.500 62.608 63.100 0.014 0.000 0.811 24 P CB 1.433 33.137 31.700 0.006 0.000 1.035 25 V N -3.192 116.755 119.914 0.056 0.000 3.392 25 V HA 0.344 4.464 4.120 0.000 0.000 0.285 25 V C -0.455 175.741 176.094 0.169 0.000 1.582 25 V CA 0.025 62.373 62.300 0.080 0.000 1.034 25 V CB -0.668 31.191 31.823 0.060 0.000 0.846 25 V HN 0.470 nan 8.190 nan 0.000 0.431 26 Y N 1.741 122.027 120.300 -0.022 0.000 2.475 26 Y HA 0.810 5.360 4.550 0.000 0.000 0.343 26 Y C 0.406 176.288 175.900 -0.031 0.000 1.068 26 Y CA -0.462 57.625 58.100 -0.021 0.000 1.307 26 Y CB 1.041 39.489 38.460 -0.019 0.000 1.097 26 Y HN 0.304 nan 8.280 nan 0.000 0.530 27 G N 2.332 111.057 108.800 -0.125 0.000 2.531 27 G HA2 0.430 4.391 3.960 0.000 0.000 0.313 27 G HA3 0.430 4.391 3.960 0.000 0.000 0.313 27 G C -0.562 174.218 174.900 -0.200 0.000 1.238 27 G CA -0.918 44.102 45.100 -0.134 0.000 0.994 27 G HN 0.579 nan 8.290 nan 0.000 0.493 28 K N -1.973 118.323 120.400 -0.172 0.000 3.125 28 K HA -0.149 4.171 4.320 0.000 0.000 0.268 28 K C -0.385 176.095 176.600 -0.200 0.000 1.078 28 K CA 0.082 56.265 56.287 -0.173 0.000 0.775 28 K CB -1.860 30.619 32.500 -0.034 0.000 1.253 28 K HN 0.206 nan 8.250 nan 0.000 0.486 29 V N 1.724 121.474 119.914 -0.273 0.000 2.383 29 V HA 0.383 4.503 4.120 0.000 0.000 0.275 29 V C 0.120 176.004 176.094 -0.351 0.000 1.036 29 V CA -0.249 61.953 62.300 -0.163 0.000 0.889 29 V CB 0.402 32.196 31.823 -0.047 0.000 0.985 29 V HN 0.120 nan 8.190 nan 0.000 0.459 30 F N 3.743 123.689 119.950 -0.007 0.000 2.420 30 F HA 0.489 5.016 4.527 0.000 0.000 0.342 30 F C 0.757 176.558 175.800 0.002 0.000 1.113 30 F CA -0.568 57.429 58.000 -0.004 0.000 1.059 30 F CB 1.194 40.188 39.000 -0.009 0.000 1.128 30 F HN 0.421 nan 8.300 nan 0.000 0.475 31 N N 3.259 122.028 118.700 0.116 0.000 2.493 31 N HA 0.375 5.115 4.740 0.000 0.000 0.275 31 N C -2.357 173.204 175.510 0.085 0.000 1.186 31 N CA -1.316 51.779 53.050 0.076 0.000 0.978 31 N CB 0.393 38.900 38.487 0.034 0.000 1.184 31 N HN 0.270 nan 8.380 nan 0.000 0.487 32 P HA 0.197 nan 4.420 nan 0.000 0.269 32 P C -2.298 175.025 177.300 0.039 0.000 1.209 32 P CA -0.651 62.476 63.100 0.045 0.000 0.776 32 P CB -0.214 31.505 31.700 0.032 0.000 0.876 33 P HA 0.148 nan 4.420 nan 0.000 0.271 33 P C -0.211 177.100 177.300 0.018 0.000 1.216 33 P CA -0.093 63.023 63.100 0.027 0.000 0.776 33 P CB 0.841 32.554 31.700 0.022 0.000 0.881 34 R N 0.753 121.261 120.500 0.014 0.000 2.569 34 R HA 0.112 4.452 4.340 0.000 0.000 0.422 34 R C 0.135 176.438 176.300 0.005 0.000 0.980 34 R CA -0.613 55.492 56.100 0.008 0.000 1.164 34 R CB -0.260 30.042 30.300 0.003 0.000 1.520 34 R HN 0.341 nan 8.270 nan 0.000 0.567 35 N N 1.625 120.329 118.700 0.007 0.000 2.479 35 N HA -0.076 4.664 4.740 0.000 0.000 0.257 35 N C -0.438 175.075 175.510 0.005 0.000 1.232 35 N CA 0.197 53.250 53.050 0.005 0.000 0.920 35 N CB 0.782 39.273 38.487 0.007 0.000 1.105 35 N HN 0.353 nan 8.380 nan 0.000 0.444 36 Q N -1.369 118.433 119.800 0.004 0.000 2.489 36 Q HA -0.163 4.177 4.340 0.000 0.000 0.259 36 Q C -0.613 175.391 176.000 0.006 0.000 0.934 36 Q CA 0.436 56.242 55.803 0.005 0.000 1.131 36 Q CB -1.196 27.545 28.738 0.005 0.000 1.472 36 Q HN 0.640 nan 8.270 nan 0.000 0.560 37 L N 2.209 123.435 121.223 0.005 0.000 2.456 37 L HA 0.215 4.555 4.340 0.000 0.000 0.272 37 L C -1.048 175.830 176.870 0.012 0.000 1.189 37 L CA -1.170 53.675 54.840 0.008 0.000 0.846 37 L CB 0.033 42.095 42.059 0.005 0.000 1.111 37 L HN 0.009 nan 8.230 nan 0.000 0.475 38 P HA 0.162 nan 4.420 nan 0.000 0.274 38 P C 0.370 177.690 177.300 0.035 0.000 1.237 38 P CA -0.052 63.060 63.100 0.021 0.000 0.793 38 P CB 0.916 32.625 31.700 0.016 0.000 0.977 39 G N 0.216 109.042 108.800 0.043 0.000 2.160 39 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 39 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 39 G C 0.330 175.312 174.900 0.137 0.000 1.008 39 G CA 0.236 45.381 45.100 0.075 0.000 0.724 39 G HN 0.832 nan 8.290 nan 0.000 0.514 40 R N -0.142 120.414 120.500 0.094 0.000 2.543 40 R HA 0.568 4.908 4.340 0.000 0.000 0.277 40 R C 0.243 176.656 176.300 0.189 0.000 1.074 40 R CA -0.170 55.979 56.100 0.081 0.000 1.076 40 R CB 0.071 30.376 30.300 0.009 0.000 0.993 40 R HN 0.598 nan 8.270 nan 0.000 0.459 41 F N 0.652 120.605 119.950 0.004 0.000 2.556 41 F HA 0.417 4.944 4.527 0.000 0.000 0.314 41 F C 0.376 176.188 175.800 0.020 0.000 1.106 41 F CA -0.787 57.219 58.000 0.009 0.000 0.911 41 F CB 2.140 41.146 39.000 0.010 0.000 1.190 41 F HN 0.544 nan 8.300 nan 0.000 0.448 42 T N -2.056 112.567 114.554 0.114 0.000 2.985 42 T HA 0.247 4.597 4.350 0.000 0.000 0.254 42 T C 0.008 174.765 174.700 0.094 0.000 1.021 42 T CA -0.038 62.077 62.100 0.025 0.000 0.957 42 T CB -0.074 68.802 68.868 0.014 0.000 1.047 42 T HN 0.607 nan 8.240 nan 0.000 0.511 43 N N 0.682 119.490 118.700 0.179 0.000 2.371 43 N HA 0.357 5.098 4.740 0.000 0.000 0.291 43 N C 0.485 176.146 175.510 0.251 0.000 1.053 43 N CA -0.358 52.795 53.050 0.171 0.000 0.870 43 N CB 2.116 40.668 38.487 0.109 0.000 1.503 43 N HN 0.072 nan 8.380 nan 0.000 0.485 44 L N 2.908 124.295 121.223 0.274 0.000 2.187 44 L HA -0.078 4.262 4.340 0.000 0.000 0.213 44 L C 2.049 179.071 176.870 0.254 0.000 1.100 44 L CA 1.068 56.097 54.840 0.314 0.000 0.765 44 L CB -0.041 42.202 42.059 0.306 0.000 0.904 44 L HN 0.552 nan 8.230 nan 0.000 0.437 45 L N -0.834 120.497 121.223 0.180 0.000 2.395 45 L HA -0.122 4.218 4.340 0.000 0.000 0.218 45 L C 1.931 178.868 176.870 0.112 0.000 1.130 45 L CA 0.426 55.363 54.840 0.161 0.000 0.826 45 L CB -0.454 41.695 42.059 0.149 0.000 0.941 45 L HN 0.268 nan 8.230 nan 0.000 0.451 46 D N -0.110 120.347 120.400 0.096 0.000 2.117 46 D HA -0.138 4.502 4.640 0.000 0.000 0.198 46 D C 2.312 178.607 176.300 -0.008 0.000 0.982 46 D CA 1.087 55.116 54.000 0.049 0.000 0.828 46 D CB 0.016 40.854 40.800 0.065 0.000 0.967 46 D HN 0.095 nan 8.370 nan 0.000 0.464 47 V N 1.517 121.411 119.914 -0.033 0.000 2.343 47 V HA -0.208 3.912 4.120 0.000 0.000 0.247 47 V C 2.543 178.522 176.094 -0.191 0.000 1.051 47 V CA 1.736 63.908 62.300 -0.212 0.000 1.036 47 V CB -0.768 30.807 31.823 -0.415 0.000 0.654 47 V HN 0.167 nan 8.190 nan 0.000 0.451 48 A N -0.676 122.166 122.820 0.036 0.000 1.972 48 A HA -0.224 4.096 4.320 0.000 0.000 0.219 48 A C 2.200 179.770 177.584 -0.023 0.000 1.169 48 A CA 1.805 53.906 52.037 0.106 0.000 0.635 48 A CB -0.371 18.756 19.000 0.211 0.000 0.810 48 A HN 0.631 nan 8.150 nan 0.000 0.446 49 E N -0.603 119.583 120.200 -0.022 0.000 2.076 49 E HA -0.001 4.349 4.350 0.000 0.000 0.190 49 E C 2.216 178.775 176.600 -0.069 0.000 0.979 49 E CA 0.801 57.179 56.400 -0.036 0.000 0.807 49 E CB -0.172 29.522 29.700 -0.010 0.000 0.761 49 E HN 0.590 nan 8.360 nan 0.000 0.454 50 A N 0.133 122.897 122.820 -0.093 0.000 2.067 50 A HA -0.027 4.293 4.320 0.000 0.000 0.217 50 A C 1.072 178.551 177.584 -0.174 0.000 1.156 50 A CA 0.346 52.312 52.037 -0.118 0.000 0.683 50 A CB 0.136 19.073 19.000 -0.105 0.000 0.808 50 A HN 0.257 nan 8.150 nan 0.000 0.455 51 C N 2.003 121.170 119.300 -0.221 0.000 2.492 51 C HA 0.441 4.901 4.460 0.000 0.000 0.284 51 C C -2.515 172.303 174.990 -0.286 0.000 1.082 51 C CA -1.737 57.114 59.018 -0.278 0.000 1.555 51 C CB 0.216 27.743 27.740 -0.356 0.000 1.798 51 C HN 0.401 nan 8.230 nan 0.000 0.413 52 P HA 0.292 nan 4.420 nan 0.000 0.271 52 P C -0.029 177.043 177.300 -0.380 0.000 1.218 52 P CA 0.677 63.576 63.100 -0.334 0.000 0.780 52 P CB 1.017 32.386 31.700 -0.552 0.000 0.901 53 T N -1.106 113.267 114.554 -0.301 0.000 2.930 53 T HA 0.604 4.954 4.350 0.000 0.000 0.290 53 T C -0.128 174.399 174.700 -0.287 0.000 1.052 53 T CA -0.722 61.178 62.100 -0.333 0.000 1.017 53 T CB 0.553 69.349 68.868 -0.120 0.000 1.137 53 T HN 0.034 nan 8.240 nan 0.000 0.511 54 F N 0.900 120.827 119.950 -0.039 0.000 2.471 54 F HA 0.462 4.989 4.527 0.000 0.000 0.353 54 F C 0.625 176.377 175.800 -0.079 0.000 1.113 54 F CA -0.992 56.989 58.000 -0.032 0.000 1.262 54 F CB 0.102 39.097 39.000 -0.008 0.000 1.146 54 F HN 0.356 nan 8.300 nan 0.000 0.578 55 L N 2.785 124.077 121.223 0.116 0.000 2.479 55 L HA 0.392 4.732 4.340 0.000 0.000 0.248 55 L C 0.174 176.881 176.870 -0.271 0.000 1.205 55 L CA -0.191 54.547 54.840 -0.170 0.000 0.817 55 L CB 0.439 42.314 42.059 -0.307 0.000 1.162 55 L HN 0.544 nan 8.230 nan 0.000 0.486 56 R N 0.481 120.642 120.500 -0.564 0.000 2.476 56 R HA 0.490 4.830 4.340 0.000 0.000 0.305 56 R C -1.551 174.274 176.300 -0.792 0.000 0.965 56 R CA -0.426 55.383 56.100 -0.485 0.000 0.867 56 R CB 0.785 30.881 30.300 -0.341 0.000 1.176 56 R HN 0.362 nan 8.270 nan 0.000 0.447 57 F N 0.816 120.647 119.950 -0.199 0.000 2.572 57 F HA 0.318 4.845 4.527 0.000 0.000 0.342 57 F C 0.748 176.432 175.800 -0.193 0.000 1.064 57 F CA -0.849 57.049 58.000 -0.171 0.000 1.008 57 F CB 0.715 39.680 39.000 -0.058 0.000 1.303 57 F HN 0.416 nan 8.300 nan 0.000 0.492 58 E N 0.262 120.517 120.200 0.091 0.000 2.652 58 E HA 0.251 4.601 4.350 0.000 0.000 0.255 58 E C 0.781 177.373 176.600 -0.014 0.000 0.952 58 E CA 1.292 57.702 56.400 0.016 0.000 0.947 58 E CB 0.009 29.751 29.700 0.069 0.000 0.912 58 E HN 0.832 nan 8.360 nan 0.000 0.489 59 G N 2.803 111.577 108.800 -0.044 0.000 2.195 59 G HA2 -0.243 3.717 3.960 0.000 0.000 0.224 59 G HA3 -0.243 3.717 3.960 0.000 0.000 0.224 59 G C 0.699 175.549 174.900 -0.083 0.000 0.990 59 G CA 0.011 45.079 45.100 -0.053 0.000 0.639 59 G HN 1.434 nan 8.290 nan 0.000 0.514 60 G N -1.441 107.296 108.800 -0.105 0.000 2.289 60 G HA2 0.228 4.188 3.960 0.000 0.000 0.280 60 G HA3 0.228 4.188 3.960 0.000 0.000 0.280 60 G C 0.514 175.321 174.900 -0.155 0.000 1.089 60 G CA 1.020 46.047 45.100 -0.122 0.000 0.939 60 G HN 2.254 nan 8.290 nan 0.000 0.499 61 V N -3.122 116.666 119.914 -0.209 0.000 2.962 61 V HA 0.937 5.057 4.120 0.000 0.000 0.313 61 V C -1.869 174.071 176.094 -0.257 0.000 1.099 61 V CA -1.778 60.302 62.300 -0.366 0.000 0.971 61 V CB 2.334 33.676 31.823 -0.802 0.000 1.028 61 V HN 0.048 nan 8.190 nan 0.000 0.430 62 P HA 0.239 nan 4.420 nan 0.000 0.253 62 P C -0.910 176.570 177.300 0.300 0.000 1.459 62 P CA 0.330 63.459 63.100 0.048 0.000 0.908 62 P CB -0.651 30.921 31.700 -0.214 0.000 1.470 63 Y N -1.808 118.634 120.300 0.236 0.000 2.615 63 Y HA 0.643 5.193 4.550 0.000 0.000 0.341 63 Y C -0.738 175.013 175.900 -0.248 0.000 1.089 63 Y CA -2.178 55.929 58.100 0.012 0.000 1.049 63 Y CB 0.750 39.207 38.460 -0.005 0.000 1.296 63 Y HN -0.193 nan 8.280 nan 0.000 0.470 64 V N -0.750 119.082 119.914 -0.137 0.000 2.815 64 V HA 0.941 5.061 4.120 0.000 0.000 0.314 64 V C -0.264 175.884 176.094 0.090 0.000 1.064 64 V CA -0.348 61.844 62.300 -0.181 0.000 0.952 64 V CB 1.226 32.829 31.823 -0.366 0.000 1.020 64 V HN 1.182 nan 8.190 nan 0.000 0.439 65 T N -0.699 113.911 114.554 0.094 0.000 2.912 65 T HA 0.506 4.856 4.350 0.000 0.000 0.288 65 T C 0.114 174.842 174.700 0.047 0.000 1.030 65 T CA -0.472 61.678 62.100 0.083 0.000 1.020 65 T CB 1.267 70.183 68.868 0.080 0.000 1.056 65 T HN 0.872 nan 8.240 nan 0.000 0.480 66 T N 3.678 118.249 114.554 0.029 0.000 2.905 66 T HA 0.150 4.500 4.350 0.000 0.000 0.299 66 T C 0.473 175.115 174.700 -0.097 0.000 1.024 66 T CA 0.055 62.121 62.100 -0.056 0.000 1.151 66 T CB -0.137 68.600 68.868 -0.219 0.000 0.987 66 T HN 0.675 nan 8.240 nan 0.000 0.535 67 K N 1.243 121.601 120.400 -0.070 0.000 2.118 67 K HA 0.550 4.870 4.320 0.000 0.000 0.254 67 K C 0.280 176.872 176.600 -0.014 0.000 0.961 67 K CA -0.979 55.291 56.287 -0.028 0.000 0.876 67 K CB 0.970 33.480 32.500 0.016 0.000 1.077 67 K HN 0.553 nan 8.250 nan 0.000 0.440 68 T N -1.776 112.797 114.554 0.031 0.000 3.374 68 T HA 0.222 4.572 4.350 0.000 0.000 0.267 68 T C -0.615 174.124 174.700 0.065 0.000 0.996 68 T CA -0.680 61.478 62.100 0.098 0.000 0.977 68 T CB -0.225 68.697 68.868 0.090 0.000 1.149 68 T HN 0.439 nan 8.240 nan 0.000 0.517 69 D N 1.205 121.636 120.400 0.052 0.000 2.624 69 D HA 0.383 5.023 4.640 0.000 0.000 0.257 69 D C 1.210 177.528 176.300 0.029 0.000 1.167 69 D CA -0.539 53.482 54.000 0.035 0.000 1.086 69 D CB 1.215 42.033 40.800 0.030 0.000 1.210 69 D HN 0.305 nan 8.370 nan 0.000 0.631 70 S N -1.377 114.335 115.700 0.020 0.000 2.511 70 S HA 0.031 4.501 4.470 0.000 0.000 0.214 70 S C 0.318 174.930 174.600 0.019 0.000 0.997 70 S CA -0.163 58.043 58.200 0.011 0.000 0.908 70 S CB 0.071 63.273 63.200 0.003 0.000 0.803 70 S HN 0.337 nan 8.310 nan 0.000 0.504 71 D N 1.777 122.194 120.400 0.030 0.000 2.316 71 D HA 0.273 4.913 4.640 0.000 0.000 0.245 71 D C 0.693 177.029 176.300 0.060 0.000 1.171 71 D CA -0.228 53.798 54.000 0.043 0.000 0.856 71 D CB 0.692 41.516 40.800 0.038 0.000 1.090 71 D HN 0.112 nan 8.370 nan 0.000 0.476 72 R N 2.618 123.173 120.500 0.093 0.000 2.427 72 R HA 0.174 4.514 4.340 0.000 0.000 0.262 72 R C -0.196 176.228 176.300 0.207 0.000 0.943 72 R CA -0.339 55.839 56.100 0.130 0.000 1.081 72 R CB 0.714 31.077 30.300 0.105 0.000 1.166 72 R HN 0.258 nan 8.270 nan 0.000 0.534 73 V N 2.128 122.122 119.914 0.132 0.000 2.427 73 V HA 0.061 4.181 4.120 0.000 0.000 0.268 73 V C 1.401 177.475 176.094 -0.034 0.000 1.046 73 V CA 0.148 62.431 62.300 -0.028 0.000 0.970 73 V CB 1.296 33.084 31.823 -0.058 0.000 1.001 73 V HN 0.282 nan 8.190 nan 0.000 0.476 74 L N 4.044 125.226 121.223 -0.068 0.000 2.168 74 L HA 0.442 4.782 4.340 0.000 0.000 0.203 74 L C 0.937 177.810 176.870 0.004 0.000 1.078 74 L CA 1.054 55.885 54.840 -0.016 0.000 0.780 74 L CB 0.088 42.147 42.059 0.001 0.000 0.939 74 L HN 0.762 nan 8.230 nan 0.000 0.451 75 A N -0.456 122.364 122.820 0.001 0.000 2.594 75 A HA 0.555 4.875 4.320 0.000 0.000 0.296 75 A C -1.446 176.172 177.584 0.056 0.000 1.061 75 A CA -0.371 51.761 52.037 0.159 0.000 0.689 75 A CB 1.561 20.823 19.000 0.436 0.000 1.280 75 A HN 0.045 nan 8.150 nan 0.000 0.406 76 Q N 1.187 121.040 119.800 0.088 0.000 2.271 76 Q HA 0.713 5.053 4.340 0.000 0.000 0.268 76 Q C -1.911 174.131 176.000 0.071 0.000 1.021 76 Q CA -0.601 55.184 55.803 -0.030 0.000 0.802 76 Q CB 1.488 30.173 28.738 -0.089 0.000 1.282 76 Q HN 1.164 nan 8.270 nan 0.000 0.431 77 F N -0.201 119.741 119.950 -0.012 0.000 2.645 77 F HA 0.538 5.065 4.527 0.000 0.000 0.310 77 F C -0.954 174.933 175.800 0.145 0.000 1.102 77 F CA -1.295 56.665 58.000 -0.067 0.000 0.952 77 F CB 0.832 39.469 39.000 -0.604 0.000 1.326 77 F HN 0.239 nan 8.300 nan 0.000 0.456 78 D N 2.448 123.046 120.400 0.331 0.000 2.458 78 D HA 0.116 4.756 4.640 0.000 0.000 0.243 78 D C 0.024 176.406 176.300 0.138 0.000 1.146 78 D CA 0.283 54.351 54.000 0.115 0.000 0.877 78 D CB 1.157 42.028 40.800 0.118 0.000 1.176 78 D HN 0.634 nan 8.370 nan 0.000 0.461 79 M N 2.745 122.336 119.600 -0.016 0.000 3.011 79 M HA 0.107 4.587 4.480 0.000 0.000 0.292 79 M C -0.730 175.634 176.300 0.107 0.000 1.440 79 M CA -0.273 55.089 55.300 0.103 0.000 1.552 79 M CB -0.723 31.971 32.600 0.157 0.000 1.187 79 M HN 0.111 nan 8.290 nan 0.000 0.520 80 S N 3.414 119.198 115.700 0.140 0.000 2.546 80 S HA 0.471 4.941 4.470 0.000 0.000 0.272 80 S C 0.180 174.821 174.600 0.068 0.000 1.140 80 S CA -0.782 57.480 58.200 0.104 0.000 0.920 80 S CB 0.851 64.109 63.200 0.097 0.000 1.083 80 S HN 0.546 nan 8.310 nan 0.000 0.476 81 L N 3.279 124.508 121.223 0.011 0.000 2.551 81 L HA 0.256 4.596 4.340 0.000 0.000 0.228 81 L C 2.114 178.979 176.870 -0.009 0.000 1.153 81 L CA 1.627 56.449 54.840 -0.032 0.000 0.851 81 L CB -1.356 40.658 42.059 -0.075 0.000 0.959 81 L HN 0.861 nan 8.230 nan 0.000 0.451 82 A N -1.131 121.704 122.820 0.024 0.000 2.348 82 A HA 0.509 4.829 4.320 0.000 0.000 0.224 82 A C 1.243 178.845 177.584 0.030 0.000 1.227 82 A CA 0.218 52.265 52.037 0.016 0.000 0.885 82 A CB -0.262 18.757 19.000 0.031 0.000 0.933 82 A HN 0.215 nan 8.150 nan 0.000 0.506 83 A N 0.183 123.036 122.820 0.055 0.000 2.445 83 A HA 0.343 4.663 4.320 0.000 0.000 0.242 83 A C 1.279 178.880 177.584 0.028 0.000 1.075 83 A CA 0.283 52.376 52.037 0.093 0.000 0.777 83 A CB 0.231 19.338 19.000 0.178 0.000 1.013 83 A HN 0.435 nan 8.150 nan 0.000 0.493 84 K N 0.357 120.778 120.400 0.034 0.000 2.063 84 K HA -0.225 4.095 4.320 0.000 0.000 0.208 84 K C 1.392 177.859 176.600 -0.221 0.000 1.048 84 K CA 2.188 58.422 56.287 -0.087 0.000 0.928 84 K CB -0.283 32.152 32.500 -0.110 0.000 0.713 84 K HN 0.909 nan 8.250 nan 0.000 0.442 85 H N -0.577 118.317 119.070 -0.293 0.000 2.457 85 H HA -0.060 4.496 4.556 0.000 0.000 0.297 85 H C 1.397 176.423 175.328 -0.503 0.000 1.092 85 H CA 1.479 57.189 56.048 -0.565 0.000 1.309 85 H CB 0.130 29.278 29.762 -1.022 0.000 1.382 85 H HN 0.170 nan 8.280 nan 0.000 0.535 86 M N -0.003 119.467 119.600 -0.217 0.000 2.428 86 M HA 0.084 4.564 4.480 0.000 0.000 0.239 86 M C 1.848 178.075 176.300 -0.122 0.000 1.121 86 M CA 0.409 55.611 55.300 -0.163 0.000 1.019 86 M CB -0.234 32.313 32.600 -0.090 0.000 1.485 86 M HN 0.291 nan 8.290 nan 0.000 0.484 87 S N 0.632 116.256 115.700 -0.126 0.000 2.469 87 S HA -0.066 4.404 4.470 0.000 0.000 0.238 87 S C 1.194 175.746 174.600 -0.080 0.000 0.998 87 S CA 0.990 59.132 58.200 -0.096 0.000 0.957 87 S CB -0.317 62.828 63.200 -0.093 0.000 0.764 87 S HN 0.415 nan 8.310 nan 0.000 0.514 88 N N 1.805 120.457 118.700 -0.080 0.000 2.230 88 N HA 0.123 4.863 4.740 0.000 0.000 0.202 88 N C 0.187 175.694 175.510 -0.004 0.000 1.119 88 N CA 0.606 53.634 53.050 -0.037 0.000 0.851 88 N CB 0.695 39.162 38.487 -0.032 0.000 0.990 88 N HN 0.731 nan 8.380 nan 0.000 0.497 89 T N -2.703 111.835 114.554 -0.025 0.000 2.904 89 T HA 0.172 4.522 4.350 0.000 0.000 0.290 89 T C 1.181 175.905 174.700 0.040 0.000 1.018 89 T CA -0.688 61.414 62.100 0.003 0.000 1.075 89 T CB 0.919 69.764 68.868 -0.038 0.000 0.986 89 T HN 0.053 nan 8.240 nan 0.000 0.523 90 F N 1.289 121.194 119.950 -0.076 0.000 2.171 90 F HA -0.000 4.527 4.527 0.000 0.000 0.300 90 F C 1.878 177.647 175.800 -0.050 0.000 1.090 90 F CA 0.910 58.874 58.000 -0.059 0.000 1.293 90 F CB -0.225 38.723 39.000 -0.087 0.000 1.013 90 F HN 0.508 nan 8.300 nan 0.000 0.486 91 L N 0.744 121.959 121.223 -0.013 0.000 2.012 91 L HA -0.151 4.189 4.340 0.000 0.000 0.210 91 L C 2.562 179.348 176.870 -0.139 0.000 1.073 91 L CA 2.131 56.898 54.840 -0.122 0.000 0.748 91 L CB -1.413 40.543 42.059 -0.172 0.000 0.891 91 L HN 0.193 nan 8.230 nan 0.000 0.431 92 A N -1.146 121.605 122.820 -0.115 0.000 1.969 92 A HA -0.017 4.303 4.320 0.000 0.000 0.218 92 A C 2.327 179.832 177.584 -0.131 0.000 1.169 92 A CA 1.315 53.291 52.037 -0.103 0.000 0.635 92 A CB -1.326 17.621 19.000 -0.087 0.000 0.810 92 A HN 0.493 nan 8.150 nan 0.000 0.445 93 G N -0.508 108.195 108.800 -0.162 0.000 2.422 93 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 93 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 93 G C 1.543 176.344 174.900 -0.166 0.000 1.146 93 G CA 0.928 45.927 45.100 -0.168 0.000 0.769 93 G HN 0.410 nan 8.290 nan 0.000 0.547 94 L N 0.273 121.349 121.223 -0.245 0.000 2.095 94 L HA 0.094 4.434 4.340 0.000 0.000 0.204 94 L C 3.276 180.239 176.870 0.155 0.000 1.080 94 L CA 1.034 55.838 54.840 -0.059 0.000 0.759 94 L CB -0.283 41.662 42.059 -0.190 0.000 0.914 94 L HN 0.325 nan 8.230 nan 0.000 0.439 95 A N 0.083 122.943 122.820 0.066 0.000 2.019 95 A HA -0.255 4.065 4.320 0.000 0.000 0.219 95 A C 2.051 179.674 177.584 0.065 0.000 1.164 95 A CA 1.576 53.698 52.037 0.142 0.000 0.644 95 A CB -0.526 18.518 19.000 0.075 0.000 0.805 95 A HN 0.717 nan 8.150 nan 0.000 0.449 96 Q N -2.038 117.671 119.800 -0.152 0.000 2.364 96 Q HA -0.142 4.198 4.340 0.000 0.000 0.207 96 Q C 0.545 176.267 176.000 -0.464 0.000 0.970 96 Q CA 1.320 56.919 55.803 -0.340 0.000 0.888 96 Q CB -0.443 27.975 28.738 -0.533 0.000 0.951 96 Q HN 0.691 nan 8.270 nan 0.000 0.469 97 Y N -0.452 119.817 120.300 -0.051 0.000 2.532 97 Y HA 0.320 4.870 4.550 0.000 0.000 0.283 97 Y C -0.609 174.906 175.900 -0.640 0.000 1.181 97 Y CA -0.536 57.390 58.100 -0.291 0.000 1.256 97 Y CB 0.256 38.513 38.460 -0.339 0.000 1.112 97 Y HN 0.036 nan 8.280 nan 0.000 0.521 98 Y N -1.783 118.559 120.300 0.069 0.000 2.553 98 Y HA 0.287 4.837 4.550 0.000 0.000 0.347 98 Y C 1.265 177.182 175.900 0.028 0.000 1.019 98 Y CA -1.042 57.088 58.100 0.051 0.000 1.032 98 Y CB 1.518 40.013 38.460 0.058 0.000 1.284 98 Y HN -0.086 nan 8.280 nan 0.000 0.466 99 T N -2.731 111.913 114.554 0.149 0.000 3.057 99 T HA 0.275 4.625 4.350 0.000 0.000 0.254 99 T C 0.169 174.983 174.700 0.191 0.000 1.094 99 T CA 0.499 62.647 62.100 0.081 0.000 1.088 99 T CB 0.176 69.027 68.868 -0.028 0.000 0.934 99 T HN 0.616 nan 8.240 nan 0.000 0.497 100 Q N 0.056 119.979 119.800 0.205 0.000 2.421 100 Q HA 0.620 4.960 4.340 0.000 0.000 0.280 100 Q C -1.782 174.355 176.000 0.229 0.000 1.085 100 Q CA -1.326 54.617 55.803 0.233 0.000 0.807 100 Q CB 2.643 31.419 28.738 0.063 0.000 1.405 100 Q HN 0.588 nan 8.270 nan 0.000 0.419 101 Y N -2.156 118.223 120.300 0.131 0.000 2.655 101 Y HA 0.879 5.429 4.550 0.000 0.000 0.336 101 Y C -1.162 174.677 175.900 -0.100 0.000 1.154 101 Y CA -0.902 57.158 58.100 -0.066 0.000 1.055 101 Y CB 1.880 40.237 38.460 -0.171 0.000 1.295 101 Y HN 0.562 nan 8.280 nan 0.000 0.465 102 S N 0.200 115.612 115.700 -0.480 0.000 2.596 102 S HA 0.806 5.276 4.470 0.000 0.000 0.270 102 S C -0.433 173.868 174.600 -0.498 0.000 1.155 102 S CA 0.135 57.750 58.200 -0.974 0.000 0.827 102 S CB 1.178 63.735 63.200 -1.071 0.000 1.130 102 S HN 2.271 nan 8.310 nan 0.000 0.467 103 G N 1.224 109.739 108.800 -0.475 0.000 2.610 103 G HA2 -0.073 3.887 3.960 0.000 0.000 0.304 103 G HA3 -0.073 3.887 3.960 0.000 0.000 0.304 103 G C -0.592 174.476 174.900 0.279 0.000 1.309 103 G CA -0.314 44.770 45.100 -0.027 0.000 0.906 103 G HN 1.044 nan 8.290 nan 0.000 0.521 104 T N 0.500 115.187 114.554 0.222 0.000 2.869 104 T HA 0.589 4.939 4.350 0.000 0.000 0.295 104 T C 0.528 175.303 174.700 0.125 0.000 0.987 104 T CA 0.261 62.447 62.100 0.143 0.000 1.109 104 T CB 0.914 69.795 68.868 0.022 0.000 0.932 104 T HN 0.587 nan 8.240 nan 0.000 0.518 105 I N 3.535 124.112 120.570 0.013 0.000 2.406 105 I HA 0.325 4.495 4.170 0.000 0.000 0.290 105 I C -0.281 175.761 176.117 -0.125 0.000 0.999 105 I CA -0.981 60.248 61.300 -0.119 0.000 1.124 105 I CB 1.622 39.556 38.000 -0.109 0.000 1.289 105 I HN 0.460 nan 8.210 nan 0.000 0.441 106 N N 7.044 125.643 118.700 -0.168 0.000 2.430 106 N HA 0.579 5.319 4.740 0.000 0.000 0.292 106 N C -0.957 174.395 175.510 -0.263 0.000 1.051 106 N CA -0.380 52.527 53.050 -0.239 0.000 0.917 106 N CB 2.038 40.340 38.487 -0.308 0.000 1.164 106 N HN 0.402 nan 8.380 nan 0.000 0.484 107 L N 2.233 123.296 121.223 -0.267 0.000 2.334 107 L HA 0.443 4.783 4.340 0.000 0.000 0.276 107 L C -0.108 176.363 176.870 -0.665 0.000 1.014 107 L CA -0.740 53.910 54.840 -0.318 0.000 0.815 107 L CB 1.306 43.309 42.059 -0.093 0.000 1.268 107 L HN 0.368 nan 8.230 nan 0.000 0.428 108 H N 2.966 121.696 119.070 -0.567 0.000 2.538 108 H HA 0.453 5.009 4.556 0.000 0.000 0.353 108 H C -1.403 173.560 175.328 -0.609 0.000 1.109 108 H CA -0.447 55.337 56.048 -0.439 0.000 1.192 108 H CB 2.135 31.757 29.762 -0.233 0.000 1.555 108 H HN 0.312 nan 8.280 nan 0.000 0.518 109 F N 2.352 122.401 119.950 0.165 0.000 2.507 109 F HA 0.349 4.876 4.527 0.000 0.000 0.328 109 F C 0.167 176.117 175.800 0.251 0.000 1.136 109 F CA -0.657 57.479 58.000 0.227 0.000 0.930 109 F CB 1.898 41.070 39.000 0.287 0.000 1.166 109 F HN 0.243 nan 8.300 nan 0.000 0.436 110 M N 5.065 124.894 119.600 0.382 0.000 2.181 110 M HA 0.460 4.940 4.480 0.000 0.000 0.323 110 M C -1.633 174.881 176.300 0.358 0.000 1.004 110 M CA -0.794 54.707 55.300 0.335 0.000 0.941 110 M CB 1.193 33.930 32.600 0.228 0.000 1.579 110 M HN 0.586 nan 8.290 nan 0.000 0.427 111 F N 3.976 124.071 119.950 0.242 0.000 2.427 111 F HA 0.379 4.906 4.527 0.000 0.000 0.352 111 F C 0.874 176.755 175.800 0.135 0.000 1.100 111 F CA 0.415 58.537 58.000 0.203 0.000 1.191 111 F CB 1.203 40.364 39.000 0.268 0.000 1.128 111 F HN 0.696 nan 8.300 nan 0.000 0.533 112 T N 1.804 116.015 114.554 -0.572 0.000 3.200 112 T HA 0.395 4.745 4.350 0.000 0.000 0.284 112 T C 0.647 174.971 174.700 -0.626 0.000 1.009 112 T CA -0.026 61.809 62.100 -0.441 0.000 0.907 112 T CB -0.631 68.085 68.868 -0.253 0.000 1.120 112 T HN 0.698 nan 8.240 nan 0.000 0.534 113 G N 2.897 110.922 108.800 -1.291 0.000 2.634 113 G HA2 0.561 4.521 3.960 0.000 0.000 0.255 113 G HA3 0.561 4.521 3.960 0.000 0.000 0.255 113 G C -2.154 172.612 174.900 -0.223 0.000 1.205 113 G CA -1.221 43.462 45.100 -0.695 0.000 0.884 113 G HN 0.286 nan 8.290 nan 0.000 0.549 114 P HA 0.141 nan 4.420 nan 0.000 0.275 114 P C 0.860 178.223 177.300 0.105 0.000 1.266 114 P CA -0.166 62.947 63.100 0.020 0.000 0.793 114 P CB 0.555 32.264 31.700 0.016 0.000 1.074 115 T N -0.418 114.188 114.554 0.086 0.000 2.803 115 T HA -0.141 4.209 4.350 0.000 0.000 0.269 115 T C 0.968 175.729 174.700 0.101 0.000 1.052 115 T CA 1.861 64.021 62.100 0.100 0.000 1.136 115 T CB -0.770 68.138 68.868 0.067 0.000 0.864 115 T HN 0.627 nan 8.240 nan 0.000 0.467 116 D N 1.016 121.467 120.400 0.085 0.000 2.336 116 D HA 0.323 4.963 4.640 0.000 0.000 0.228 116 D C 0.166 176.523 176.300 0.094 0.000 1.120 116 D CA -0.243 53.800 54.000 0.072 0.000 0.839 116 D CB -0.158 40.672 40.800 0.048 0.000 0.932 116 D HN 0.348 nan 8.370 nan 0.000 0.509 117 A N 0.428 123.342 122.820 0.158 0.000 2.303 117 A HA 0.599 4.919 4.320 0.000 0.000 0.320 117 A C -0.159 177.539 177.584 0.189 0.000 1.192 117 A CA -0.738 51.428 52.037 0.215 0.000 0.821 117 A CB 1.364 20.559 19.000 0.325 0.000 1.188 117 A HN 0.031 nan 8.150 nan 0.000 0.492 118 K N 0.665 121.094 120.400 0.048 0.000 2.385 118 K HA 0.838 5.158 4.320 0.000 0.000 0.248 118 K C -0.793 175.665 176.600 -0.236 0.000 0.955 118 K CA -0.655 55.555 56.287 -0.129 0.000 0.816 118 K CB 2.717 35.158 32.500 -0.098 0.000 1.250 118 K HN 0.937 nan 8.250 nan 0.000 0.434 119 A N 1.521 124.067 122.820 -0.456 0.000 2.612 119 A HA 0.656 4.976 4.320 0.000 0.000 0.293 119 A C -1.694 175.431 177.584 -0.765 0.000 1.075 119 A CA -0.752 50.921 52.037 -0.606 0.000 0.680 119 A CB 1.864 20.378 19.000 -0.810 0.000 1.279 119 A HN 0.733 nan 8.150 nan 0.000 0.411 120 R N 0.838 120.826 120.500 -0.854 0.000 2.532 120 R HA 0.671 5.011 4.340 0.000 0.000 0.297 120 R C -1.945 173.754 176.300 -1.002 0.000 0.984 120 R CA -0.316 55.309 56.100 -0.792 0.000 0.884 120 R CB 1.008 31.032 30.300 -0.460 0.000 1.182 120 R HN 0.719 nan 8.270 nan 0.000 0.442 121 Y N 2.826 122.558 120.300 -0.946 0.000 2.621 121 Y HA 0.559 5.109 4.550 0.000 0.000 0.334 121 Y C 0.119 175.484 175.900 -0.892 0.000 1.074 121 Y CA -1.023 56.462 58.100 -1.027 0.000 1.149 121 Y CB 2.168 39.616 38.460 -1.687 0.000 1.302 121 Y HN 0.422 nan 8.280 nan 0.000 0.501 122 M N 2.156 121.567 119.600 -0.315 0.000 2.324 122 M HA 0.695 5.175 4.480 0.000 0.000 0.288 122 M C -2.277 174.071 176.300 0.079 0.000 1.097 122 M CA -0.795 54.457 55.300 -0.080 0.000 0.928 122 M CB 1.503 34.064 32.600 -0.064 0.000 1.648 122 M HN 0.451 nan 8.290 nan 0.000 0.460 123 V N 2.178 122.145 119.914 0.088 0.000 2.628 123 V HA 1.043 5.163 4.120 0.000 0.000 0.306 123 V C -0.397 175.691 176.094 -0.010 0.000 1.045 123 V CA -0.660 61.639 62.300 -0.001 0.000 0.905 123 V CB 1.022 32.709 31.823 -0.226 0.000 0.997 123 V HN 0.955 nan 8.190 nan 0.000 0.436 124 A N 2.823 125.723 122.820 0.132 0.000 2.515 124 A HA 0.795 5.115 4.320 0.000 0.000 0.298 124 A C -1.827 175.941 177.584 0.307 0.000 1.059 124 A CA -0.625 51.554 52.037 0.236 0.000 0.698 124 A CB 1.820 20.971 19.000 0.252 0.000 1.289 124 A HN 1.135 nan 8.150 nan 0.000 0.404 125 Y N 1.735 122.190 120.300 0.259 0.000 2.328 125 Y HA 0.623 5.173 4.550 0.000 0.000 0.337 125 Y C -0.026 176.001 175.900 0.211 0.000 0.966 125 Y CA -1.049 57.191 58.100 0.233 0.000 1.136 125 Y CB 1.215 39.830 38.460 0.258 0.000 1.170 125 Y HN 0.926 nan 8.280 nan 0.000 0.470 126 A N 9.721 132.274 122.820 -0.444 0.000 2.258 126 A HA 0.632 4.952 4.320 0.000 0.000 0.316 126 A C -2.776 174.514 177.584 -0.490 0.000 1.279 126 A CA -1.848 50.038 52.037 -0.252 0.000 0.876 126 A CB 0.188 19.242 19.000 0.090 0.000 1.170 126 A HN 0.584 nan 8.150 nan 0.000 0.520 127 P HA 0.312 nan 4.420 nan 0.000 0.276 127 P C -2.738 174.553 177.300 -0.016 0.000 1.252 127 P CA -1.423 61.530 63.100 -0.246 0.000 0.802 127 P CB 0.205 31.868 31.700 -0.061 0.000 1.035 128 P HA 0.113 nan 4.420 nan 0.000 0.272 128 P C 0.708 178.062 177.300 0.090 0.000 1.223 128 P CA 0.609 63.696 63.100 -0.022 0.000 0.784 128 P CB 0.230 31.852 31.700 -0.130 0.000 0.923 129 G N 0.116 109.013 108.800 0.161 0.000 2.296 129 G HA2 -0.131 3.829 3.960 0.000 0.000 0.188 129 G HA3 -0.131 3.829 3.960 0.000 0.000 0.188 129 G C -0.163 174.805 174.900 0.113 0.000 1.000 129 G CA -0.067 45.099 45.100 0.109 0.000 0.672 129 G HN 0.572 nan 8.290 nan 0.000 0.483 130 M N 0.552 120.247 119.600 0.157 0.000 2.520 130 M HA 0.396 4.877 4.480 0.000 0.000 0.280 130 M C -0.916 175.394 176.300 0.017 0.000 1.232 130 M CA -0.630 54.714 55.300 0.073 0.000 0.892 130 M CB 2.155 34.780 32.600 0.043 0.000 1.728 130 M HN 0.158 nan 8.290 nan 0.000 0.475 131 E N 3.533 123.674 120.200 -0.099 0.000 2.415 131 E HA 0.159 4.509 4.350 0.000 0.000 0.262 131 E C -2.201 174.145 176.600 -0.423 0.000 1.038 131 E CA -1.236 54.975 56.400 -0.315 0.000 0.921 131 E CB 0.313 29.882 29.700 -0.218 0.000 0.950 131 E HN 0.283 nan 8.360 nan 0.000 0.438 132 P HA 0.078 nan 4.420 nan 0.000 0.271 132 P C -2.486 174.666 177.300 -0.247 0.000 1.218 132 P CA -1.131 61.636 63.100 -0.556 0.000 0.780 132 P CB -0.151 30.998 31.700 -0.919 0.000 0.901 133 P HA 0.146 nan 4.420 nan 0.000 0.271 133 P C 0.126 177.487 177.300 0.101 0.000 1.216 133 P CA 0.009 63.122 63.100 0.021 0.000 0.776 133 P CB 1.069 32.815 31.700 0.076 0.000 0.881 134 K N 0.175 120.617 120.400 0.071 0.000 2.361 134 K HA 0.110 4.431 4.320 0.000 0.000 0.194 134 K C 0.828 177.552 176.600 0.206 0.000 1.032 134 K CA 0.478 56.835 56.287 0.117 0.000 1.048 134 K CB 0.341 32.859 32.500 0.030 0.000 0.842 134 K HN 0.637 nan 8.250 nan 0.000 0.526 135 T N -3.130 111.452 114.554 0.047 0.000 2.906 135 T HA 0.286 4.637 4.350 0.000 0.000 0.295 135 T C -2.597 171.692 174.700 -0.685 0.000 1.075 135 T CA -2.117 59.878 62.100 -0.175 0.000 1.005 135 T CB 2.143 70.928 68.868 -0.138 0.000 1.136 135 T HN -0.346 nan 8.240 nan 0.000 0.498 136 P HA -0.011 nan 4.420 nan 0.000 0.218 136 P C 1.084 178.022 177.300 -0.603 0.000 1.149 136 P CA 0.947 63.412 63.100 -1.057 0.000 0.817 136 P CB 0.123 31.410 31.700 -0.688 0.000 0.785 137 E N -0.289 119.679 120.200 -0.387 0.000 2.077 137 E HA -0.125 4.225 4.350 0.000 0.000 0.193 137 E C 2.121 178.602 176.600 -0.199 0.000 0.989 137 E CA 1.574 57.819 56.400 -0.258 0.000 0.800 137 E CB -1.118 28.493 29.700 -0.149 0.000 0.746 137 E HN 0.146 nan 8.360 nan 0.000 0.452 138 A N 0.727 123.457 122.820 -0.150 0.000 1.929 138 A HA 0.067 4.387 4.320 0.000 0.000 0.216 138 A C 2.282 179.843 177.584 -0.038 0.000 1.176 138 A CA 1.435 53.465 52.037 -0.012 0.000 0.628 138 A CB -0.577 18.412 19.000 -0.020 0.000 0.816 138 A HN 0.262 nan 8.150 nan 0.000 0.444 139 A N -0.262 122.439 122.820 -0.200 0.000 2.119 139 A HA 0.312 4.632 4.320 0.000 0.000 0.217 139 A C 2.282 179.710 177.584 -0.260 0.000 1.153 139 A CA 1.410 53.350 52.037 -0.163 0.000 0.692 139 A CB -0.707 18.180 19.000 -0.189 0.000 0.799 139 A HN 0.951 nan 8.150 nan 0.000 0.458 140 A N -0.615 121.929 122.820 -0.460 0.000 2.024 140 A HA -0.200 4.120 4.320 0.000 0.000 0.220 140 A C 1.815 179.232 177.584 -0.278 0.000 1.164 140 A CA 1.464 53.158 52.037 -0.573 0.000 0.643 140 A CB -0.860 17.789 19.000 -0.584 0.000 0.806 140 A HN 0.686 nan 8.150 nan 0.000 0.451 141 H N -1.363 117.726 119.070 0.031 0.000 2.547 141 H HA 0.050 4.606 4.556 0.000 0.000 0.272 141 H C 0.785 176.182 175.328 0.116 0.000 0.989 141 H CA 0.382 56.474 56.048 0.074 0.000 1.214 141 H CB -0.478 29.301 29.762 0.028 0.000 1.389 141 H HN 0.450 nan 8.280 nan 0.000 0.577 142 C N 0.928 120.345 119.300 0.196 0.000 2.396 142 C HA 0.278 4.738 4.460 0.000 0.000 0.359 142 C C 1.409 176.568 174.990 0.282 0.000 1.307 142 C CA -0.808 58.336 59.018 0.209 0.000 2.392 142 C CB 0.729 28.575 27.740 0.178 0.000 2.245 142 C HN 0.229 nan 8.230 nan 0.000 0.615 143 I N 3.274 124.007 120.570 0.271 0.000 2.683 143 I HA 0.176 4.346 4.170 0.000 0.000 0.286 143 I C 0.661 177.005 176.117 0.377 0.000 1.175 143 I CA 1.214 62.683 61.300 0.283 0.000 1.429 143 I CB -0.072 38.129 38.000 0.335 0.000 1.371 143 I HN 0.801 nan 8.210 nan 0.000 0.569 144 H N 4.569 123.782 119.070 0.237 0.000 2.967 144 H HA 0.811 5.367 4.556 0.000 0.000 0.318 144 H C -2.007 173.384 175.328 0.105 0.000 1.375 144 H CA -1.265 54.855 56.048 0.120 0.000 1.132 144 H CB 1.435 31.225 29.762 0.047 0.000 1.848 144 H HN 0.572 nan 8.280 nan 0.000 0.524 145 A N 1.255 124.139 122.820 0.107 0.000 2.486 145 A HA 0.515 4.835 4.320 0.000 0.000 0.300 145 A C -1.012 176.691 177.584 0.197 0.000 1.048 145 A CA -0.715 51.419 52.037 0.161 0.000 0.696 145 A CB 2.396 21.569 19.000 0.288 0.000 1.278 145 A HN 0.709 nan 8.150 nan 0.000 0.405 146 E N 0.217 120.508 120.200 0.152 0.000 2.227 146 E HA 0.648 4.998 4.350 0.000 0.000 0.268 146 E C -1.531 175.075 176.600 0.009 0.000 0.907 146 E CA -0.499 55.921 56.400 0.033 0.000 0.786 146 E CB 1.920 31.613 29.700 -0.011 0.000 1.191 146 E HN 0.701 nan 8.360 nan 0.000 0.411 147 W N 2.243 123.315 121.300 -0.379 0.000 3.074 147 W HA 0.469 5.129 4.660 0.000 0.000 0.332 147 W C -1.698 174.685 176.519 -0.227 0.000 1.253 147 W CA -0.765 56.344 57.345 -0.394 0.000 1.180 147 W CB 0.448 29.422 29.460 -0.809 0.000 1.445 147 W HN 0.370 nan 8.180 nan 0.000 0.573 148 D N -0.072 120.270 120.400 -0.097 0.000 2.553 148 D HA 0.597 5.237 4.640 0.000 0.000 0.249 148 D C -0.140 176.150 176.300 -0.017 0.000 1.062 148 D CA -0.539 53.334 54.000 -0.211 0.000 1.085 148 D CB 1.054 41.742 40.800 -0.185 0.000 1.350 148 D HN 0.513 nan 8.370 nan 0.000 0.575 149 T N -3.586 110.886 114.554 -0.137 0.000 2.874 149 T HA 0.700 5.050 4.350 0.000 0.000 0.281 149 T C 0.679 175.391 174.700 0.020 0.000 0.994 149 T CA 0.012 62.072 62.100 -0.067 0.000 1.015 149 T CB 1.186 69.831 68.868 -0.372 0.000 1.028 149 T HN 0.940 nan 8.240 nan 0.000 0.523 150 G N -0.116 108.743 108.800 0.098 0.000 2.392 150 G HA2 0.282 4.242 3.960 0.000 0.000 0.260 150 G HA3 0.282 4.242 3.960 0.000 0.000 0.260 150 G C 0.221 175.197 174.900 0.128 0.000 1.226 150 G CA -0.307 44.850 45.100 0.095 0.000 0.913 150 G HN 0.768 nan 8.290 nan 0.000 0.483 151 L N 0.356 121.643 121.223 0.107 0.000 2.013 151 L HA 0.012 4.352 4.340 0.000 0.000 0.212 151 L C 0.907 177.851 176.870 0.124 0.000 1.073 151 L CA 1.281 56.183 54.840 0.104 0.000 0.753 151 L CB -0.399 41.709 42.059 0.082 0.000 0.890 151 L HN 0.461 nan 8.230 nan 0.000 0.432 152 N N -0.651 118.132 118.700 0.138 0.000 2.422 152 N HA -0.004 4.736 4.740 0.000 0.000 0.264 152 N C 0.981 176.617 175.510 0.208 0.000 1.063 152 N CA 0.131 53.273 53.050 0.154 0.000 0.959 152 N CB 1.138 39.714 38.487 0.149 0.000 1.087 152 N HN 0.125 nan 8.380 nan 0.000 0.483 153 S N 1.897 117.724 115.700 0.210 0.000 2.527 153 S HA -0.029 4.441 4.470 0.000 0.000 0.222 153 S C 0.592 175.380 174.600 0.313 0.000 0.985 153 S CA 0.403 58.772 58.200 0.282 0.000 0.921 153 S CB 0.217 63.559 63.200 0.238 0.000 0.772 153 S HN 0.523 nan 8.310 nan 0.000 0.529 154 K N 0.027 120.576 120.400 0.247 0.000 2.259 154 K HA 0.572 4.892 4.320 0.000 0.000 0.252 154 K C -1.813 174.915 176.600 0.214 0.000 0.936 154 K CA -1.038 55.390 56.287 0.236 0.000 0.810 154 K CB 1.216 33.810 32.500 0.157 0.000 1.143 154 K HN 0.144 nan 8.250 nan 0.000 0.427 155 F N 1.704 121.635 119.950 -0.032 0.000 2.556 155 F HA 0.480 5.007 4.527 0.000 0.000 0.314 155 F C -1.264 174.464 175.800 -0.121 0.000 1.106 155 F CA -0.246 57.590 58.000 -0.274 0.000 0.911 155 F CB 2.335 40.665 39.000 -1.118 0.000 1.190 155 F HN 0.442 nan 8.300 nan 0.000 0.448 156 T N 6.358 120.378 114.554 -0.890 0.000 2.841 156 T HA 0.536 4.886 4.350 0.000 0.000 0.283 156 T C -1.832 172.438 174.700 -0.716 0.000 1.000 156 T CA -0.398 61.323 62.100 -0.631 0.000 0.977 156 T CB 1.260 69.853 68.868 -0.458 0.000 0.979 156 T HN 0.487 nan 8.240 nan 0.000 0.446 157 F N 1.469 121.134 119.950 -0.474 0.000 2.569 157 F HA 0.563 5.090 4.527 0.000 0.000 0.312 157 F C -0.415 175.303 175.800 -0.136 0.000 1.109 157 F CA -0.591 57.272 58.000 -0.228 0.000 0.919 157 F CB 1.697 40.766 39.000 0.116 0.000 1.211 157 F HN 0.435 nan 8.300 nan 0.000 0.446 158 S N 6.336 121.566 115.700 -0.784 0.000 2.465 158 S HA 0.448 4.918 4.470 0.000 0.000 0.279 158 S C -0.304 173.889 174.600 -0.678 0.000 1.201 158 S CA -0.579 57.275 58.200 -0.577 0.000 1.053 158 S CB 0.459 63.402 63.200 -0.429 0.000 0.953 158 S HN 0.329 nan 8.310 nan 0.000 0.488 159 I N 6.819 127.218 120.570 -0.284 0.000 2.396 159 I HA 0.249 4.419 4.170 0.000 0.000 0.289 159 I C -1.771 174.199 176.117 -0.245 0.000 1.056 159 I CA -2.770 58.418 61.300 -0.187 0.000 1.365 159 I CB 0.120 38.084 38.000 -0.060 0.000 1.407 159 I HN 0.329 nan 8.210 nan 0.000 0.509 160 P HA 0.078 nan 4.420 nan 0.000 0.277 160 P C -1.042 176.145 177.300 -0.189 0.000 1.240 160 P CA -0.331 62.650 63.100 -0.198 0.000 0.798 160 P CB 0.757 32.366 31.700 -0.151 0.000 0.979 161 Y N 3.266 123.488 120.300 -0.130 0.000 2.404 161 Y HA 0.431 4.981 4.550 0.000 0.000 0.344 161 Y C -0.786 175.057 175.900 -0.094 0.000 0.995 161 Y CA 0.010 58.052 58.100 -0.097 0.000 1.201 161 Y CB 0.191 38.602 38.460 -0.081 0.000 1.151 161 Y HN 0.190 nan 8.280 nan 0.000 0.517 162 L N 6.277 127.142 121.223 -0.596 0.000 2.406 162 L HA 0.575 4.916 4.340 0.000 0.000 0.272 162 L C -0.616 175.940 176.870 -0.523 0.000 0.980 162 L CA -0.480 54.140 54.840 -0.368 0.000 0.831 162 L CB 1.924 43.941 42.059 -0.069 0.000 1.253 162 L HN 0.645 nan 8.230 nan 0.000 0.406 163 S N 0.678 116.117 115.700 -0.435 0.000 2.611 163 S HA 0.662 5.132 4.470 0.000 0.000 0.268 163 S C 0.385 174.898 174.600 -0.145 0.000 1.156 163 S CA 0.348 58.353 58.200 -0.326 0.000 0.817 163 S CB 1.683 64.593 63.200 -0.483 0.000 1.122 163 S HN 0.645 nan 8.310 nan 0.000 0.466 164 A N 1.405 124.166 122.820 -0.099 0.000 1.872 164 A HA 0.595 4.916 4.320 0.000 0.000 0.214 164 A C 1.191 178.753 177.584 -0.037 0.000 1.187 164 A CA 1.393 53.398 52.037 -0.054 0.000 0.614 164 A CB -1.092 17.881 19.000 -0.046 0.000 0.826 164 A HN 1.304 nan 8.150 nan 0.000 0.442 165 A N -0.527 122.269 122.820 -0.040 0.000 2.271 165 A HA 0.469 4.789 4.320 0.000 0.000 0.288 165 A C 0.314 177.910 177.584 0.020 0.000 1.094 165 A CA 0.006 52.034 52.037 -0.015 0.000 0.828 165 A CB 0.259 19.238 19.000 -0.035 0.000 1.091 165 A HN 0.207 nan 8.150 nan 0.000 0.493 166 D N -1.134 119.254 120.400 -0.019 0.000 2.269 166 D HA 0.089 4.729 4.640 0.000 0.000 0.208 166 D C -0.561 175.431 176.300 -0.512 0.000 0.963 166 D CA 1.719 55.610 54.000 -0.181 0.000 0.864 166 D CB -0.070 40.614 40.800 -0.194 0.000 0.936 166 D HN 0.495 nan 8.370 nan 0.000 0.505 167 Y N -1.064 119.173 120.300 -0.106 0.000 2.576 167 Y HA 0.423 4.973 4.550 0.000 0.000 0.346 167 Y C 0.326 176.126 175.900 -0.168 0.000 1.018 167 Y CA -0.998 56.971 58.100 -0.217 0.000 1.050 167 Y CB 1.988 40.345 38.460 -0.173 0.000 1.280 167 Y HN -0.356 nan 8.280 nan 0.000 0.474 168 T N -1.665 112.823 114.554 -0.110 0.000 2.916 168 T HA 0.508 4.858 4.350 0.000 0.000 0.292 168 T C -1.087 173.655 174.700 0.069 0.000 1.064 168 T CA -1.046 60.970 62.100 -0.140 0.000 1.011 168 T CB 1.142 69.921 68.868 -0.148 0.000 1.152 168 T HN 0.432 nan 8.240 nan 0.000 0.510 169 Y N 1.017 121.398 120.300 0.136 0.000 2.309 169 Y HA 0.232 4.782 4.550 0.000 0.000 0.327 169 Y C 2.358 178.434 175.900 0.294 0.000 1.172 169 Y CA -0.757 57.447 58.100 0.173 0.000 1.280 169 Y CB 1.115 39.641 38.460 0.111 0.000 1.234 169 Y HN 0.927 nan 8.280 nan 0.000 0.512 170 T N -0.666 114.150 114.554 0.438 0.000 2.942 170 T HA 0.111 4.461 4.350 0.000 0.000 0.265 170 T C 0.852 175.662 174.700 0.182 0.000 1.062 170 T CA 0.359 62.645 62.100 0.309 0.000 1.139 170 T CB -0.096 68.906 68.868 0.224 0.000 0.883 170 T HN 0.587 nan 8.240 nan 0.000 0.468 171 A N 1.047 123.949 122.820 0.137 0.000 2.271 171 A HA 0.674 4.994 4.320 0.000 0.000 0.288 171 A C 0.213 177.863 177.584 0.109 0.000 1.094 171 A CA -0.546 51.531 52.037 0.067 0.000 0.828 171 A CB 0.778 19.773 19.000 -0.009 0.000 1.091 171 A HN 0.357 nan 8.150 nan 0.000 0.493 172 S N -0.015 115.729 115.700 0.073 0.000 2.478 172 S HA 0.387 4.857 4.470 0.000 0.000 0.312 172 S C -0.874 173.764 174.600 0.063 0.000 1.094 172 S CA -0.692 57.560 58.200 0.087 0.000 1.081 172 S CB 0.739 63.983 63.200 0.075 0.000 1.007 172 S HN 0.732 nan 8.310 nan 0.000 0.475 173 D N 2.708 123.155 120.400 0.078 0.000 2.345 173 D HA 0.090 4.730 4.640 0.000 0.000 0.247 173 D C 1.770 178.099 176.300 0.048 0.000 1.108 173 D CA -0.321 53.714 54.000 0.057 0.000 0.894 173 D CB 1.621 42.469 40.800 0.081 0.000 1.203 173 D HN 0.412 nan 8.370 nan 0.000 0.430 174 V N 2.170 122.105 119.914 0.035 0.000 2.720 174 V HA -0.131 3.989 4.120 0.000 0.000 0.256 174 V C 1.819 177.936 176.094 0.039 0.000 1.082 174 V CA 1.797 64.117 62.300 0.033 0.000 1.101 174 V CB -1.086 30.751 31.823 0.023 0.000 0.693 174 V HN 0.538 nan 8.190 nan 0.000 0.479 175 A N 1.372 124.217 122.820 0.042 0.000 2.123 175 A HA 0.052 4.372 4.320 0.000 0.000 0.214 175 A C 1.384 178.999 177.584 0.051 0.000 1.152 175 A CA 0.550 52.614 52.037 0.043 0.000 0.728 175 A CB -0.474 18.551 19.000 0.042 0.000 0.814 175 A HN 0.869 nan 8.150 nan 0.000 0.464 176 E N 1.126 121.361 120.200 0.057 0.000 2.003 176 E HA 0.216 4.566 4.350 0.000 0.000 0.279 176 E C 0.657 177.297 176.600 0.066 0.000 1.132 176 E CA 0.262 56.698 56.400 0.061 0.000 0.888 176 E CB 0.286 30.024 29.700 0.063 0.000 1.056 176 E HN 0.344 nan 8.360 nan 0.000 0.399 177 T N 1.053 115.649 114.554 0.070 0.000 2.737 177 T HA -0.134 4.216 4.350 0.000 0.000 0.265 177 T C 1.199 175.967 174.700 0.113 0.000 1.038 177 T CA 1.309 63.459 62.100 0.083 0.000 1.144 177 T CB -0.575 68.338 68.868 0.076 0.000 0.866 177 T HN 0.572 nan 8.240 nan 0.000 0.434 178 T N 0.860 115.490 114.554 0.126 0.000 2.867 178 T HA 0.340 4.690 4.350 0.000 0.000 0.282 178 T C -0.227 174.520 174.700 0.079 0.000 1.000 178 T CA -1.033 61.182 62.100 0.192 0.000 1.042 178 T CB 1.071 70.112 68.868 0.289 0.000 0.973 178 T HN 0.339 nan 8.240 nan 0.000 0.465 179 N N 1.982 120.683 118.700 0.003 0.000 2.411 179 N HA -0.042 4.698 4.740 0.000 0.000 0.265 179 N C 1.696 177.045 175.510 -0.269 0.000 1.266 179 N CA -0.046 52.900 53.050 -0.173 0.000 0.889 179 N CB 0.982 39.270 38.487 -0.333 0.000 1.069 179 N HN 0.688 nan 8.380 nan 0.000 0.476 180 V N 1.819 121.657 119.914 -0.127 0.000 2.720 180 V HA -0.100 4.020 4.120 0.000 0.000 0.256 180 V C 1.356 177.360 176.094 -0.149 0.000 1.082 180 V CA 1.290 63.525 62.300 -0.109 0.000 1.101 180 V CB -0.196 31.603 31.823 -0.040 0.000 0.693 180 V HN 0.614 nan 8.190 nan 0.000 0.479 181 Q N 0.902 120.604 119.800 -0.163 0.000 2.204 181 Q HA 0.413 4.753 4.340 0.000 0.000 0.209 181 Q C 1.081 176.976 176.000 -0.175 0.000 0.861 181 Q CA 0.700 56.441 55.803 -0.103 0.000 0.971 181 Q CB 0.491 29.251 28.738 0.037 0.000 1.095 181 Q HN 0.946 nan 8.270 nan 0.000 0.486 182 G N 0.621 109.065 108.800 -0.592 0.000 2.615 182 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 182 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 182 G C -1.082 173.217 174.900 -1.002 0.000 1.339 182 G CA -0.501 44.048 45.100 -0.918 0.000 0.884 182 G HN 0.187 nan 8.290 nan 0.000 0.559 183 W N -1.405 119.830 121.300 -0.108 0.000 3.033 183 W HA 0.570 5.230 4.660 0.000 0.000 0.336 183 W C -0.489 175.951 176.519 -0.131 0.000 1.173 183 W CA -0.782 56.492 57.345 -0.117 0.000 1.185 183 W CB 2.029 31.406 29.460 -0.138 0.000 1.425 183 W HN 0.495 nan 8.180 nan 0.000 0.536 184 V N 2.211 122.053 119.914 -0.120 0.000 2.398 184 V HA 0.357 4.477 4.120 0.000 0.000 0.286 184 V C -0.241 175.700 176.094 -0.256 0.000 1.026 184 V CA -0.358 61.815 62.300 -0.213 0.000 0.868 184 V CB 1.268 32.713 31.823 -0.630 0.000 0.982 184 V HN 0.568 nan 8.190 nan 0.000 0.443 185 C N 6.353 125.600 119.300 -0.088 0.000 2.340 185 C HA 0.655 5.115 4.460 0.000 0.000 0.323 185 C C -0.274 174.568 174.990 -0.247 0.000 1.260 185 C CA -0.725 58.156 59.018 -0.229 0.000 1.464 185 C CB 0.744 28.393 27.740 -0.152 0.000 2.156 185 C HN 0.746 nan 8.230 nan 0.000 0.476 186 L N 4.310 125.336 121.223 -0.328 0.000 2.305 186 L HA 0.803 5.143 4.340 0.000 0.000 0.284 186 L C -1.136 175.512 176.870 -0.369 0.000 1.013 186 L CA 0.114 54.854 54.840 -0.168 0.000 0.819 186 L CB 0.212 42.315 42.059 0.073 0.000 1.227 186 L HN 0.571 nan 8.230 nan 0.000 0.417 187 F N 2.267 122.203 119.950 -0.024 0.000 2.579 187 F HA 0.541 5.068 4.527 0.000 0.000 0.324 187 F C -0.021 175.756 175.800 -0.040 0.000 1.058 187 F CA -0.566 57.410 58.000 -0.040 0.000 0.944 187 F CB 1.683 40.629 39.000 -0.091 0.000 1.245 187 F HN 0.416 nan 8.300 nan 0.000 0.477 188 Q N 2.105 122.008 119.800 0.172 0.000 2.347 188 Q HA 0.342 4.682 4.340 0.000 0.000 0.262 188 Q C 0.154 176.109 176.000 -0.075 0.000 0.980 188 Q CA -0.478 55.333 55.803 0.012 0.000 0.867 188 Q CB 1.039 29.796 28.738 0.031 0.000 1.242 188 Q HN 0.642 nan 8.270 nan 0.000 0.453 189 I N 1.956 122.399 120.570 -0.211 0.000 2.193 189 I HA -0.032 4.138 4.170 0.000 0.000 0.240 189 I C 1.248 177.257 176.117 -0.180 0.000 1.084 189 I CA 1.263 62.440 61.300 -0.205 0.000 1.365 189 I CB -0.429 37.416 38.000 -0.258 0.000 1.064 189 I HN 0.682 nan 8.210 nan 0.000 0.410 190 T N -1.295 113.124 114.554 -0.226 0.000 2.700 190 T HA 0.473 4.823 4.350 0.000 0.000 0.307 190 T C -1.713 172.881 174.700 -0.176 0.000 1.580 190 T CA -0.532 61.465 62.100 -0.172 0.000 0.992 190 T CB 1.188 69.942 68.868 -0.190 0.000 1.577 190 T HN 0.551 nan 8.240 nan 0.000 0.496 191 H N -1.609 117.336 119.070 -0.208 0.000 3.037 191 H HA 0.697 5.253 4.556 0.000 0.000 0.355 191 H C -0.566 174.684 175.328 -0.130 0.000 1.263 191 H CA -0.741 55.183 56.048 -0.207 0.000 1.129 191 H CB 1.337 31.002 29.762 -0.162 0.000 1.861 191 H HN 0.866 nan 8.280 nan 0.000 0.546 192 G N 1.403 110.128 108.800 -0.124 0.000 2.744 192 G HA2 0.401 4.361 3.960 0.000 0.000 0.309 192 G HA3 0.401 4.361 3.960 0.000 0.000 0.309 192 G C -0.589 174.341 174.900 0.049 0.000 1.328 192 G CA -0.902 44.120 45.100 -0.130 0.000 1.034 192 G HN 0.912 nan 8.290 nan 0.000 0.518 193 K N 0.378 120.830 120.400 0.086 0.000 3.071 193 K HA -0.228 4.092 4.320 0.000 0.000 0.265 193 K C 1.054 177.794 176.600 0.233 0.000 1.060 193 K CA 0.757 57.143 56.287 0.165 0.000 0.767 193 K CB -0.997 31.549 32.500 0.077 0.000 1.241 193 K HN 0.777 nan 8.250 nan 0.000 0.486 194 A N 0.858 123.915 122.820 0.394 0.000 2.545 194 A HA 0.161 4.481 4.320 0.000 0.000 0.277 194 A C -0.523 177.026 177.584 -0.059 0.000 1.301 194 A CA -0.217 51.927 52.037 0.179 0.000 0.935 194 A CB 0.105 19.239 19.000 0.223 0.000 1.093 194 A HN 0.483 nan 8.150 nan 0.000 0.519 195 D N 0.115 120.486 120.400 -0.049 0.000 2.531 195 D HA 0.363 5.003 4.640 0.000 0.000 0.239 195 D C 1.379 177.649 176.300 -0.050 0.000 1.144 195 D CA 1.773 55.719 54.000 -0.090 0.000 0.869 195 D CB 0.358 41.169 40.800 0.019 0.000 1.160 195 D HN 0.437 nan 8.370 nan 0.000 0.484 196 G N 1.960 110.724 108.800 -0.061 0.000 2.184 196 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 196 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 196 G C -0.086 174.776 174.900 -0.063 0.000 0.975 196 G CA -0.106 44.970 45.100 -0.040 0.000 0.642 196 G HN 0.562 nan 8.290 nan 0.000 0.536 197 D N 0.935 121.303 120.400 -0.054 0.000 2.304 197 D HA 0.595 5.235 4.640 0.000 0.000 0.247 197 D C 0.636 176.872 176.300 -0.108 0.000 1.089 197 D CA 0.783 54.718 54.000 -0.109 0.000 0.910 197 D CB 1.418 42.173 40.800 -0.075 0.000 1.199 197 D HN 0.649 nan 8.370 nan 0.000 0.426 198 A N 1.726 124.390 122.820 -0.259 0.000 2.301 198 A HA 0.467 4.787 4.320 0.000 0.000 0.312 198 A C -0.685 176.845 177.584 -0.089 0.000 1.182 198 A CA -0.578 51.313 52.037 -0.245 0.000 0.826 198 A CB 0.565 19.131 19.000 -0.724 0.000 1.134 198 A HN 0.425 nan 8.150 nan 0.000 0.501 199 L N 4.166 125.440 121.223 0.085 0.000 2.295 199 L HA 0.502 4.842 4.340 0.000 0.000 0.281 199 L C -0.572 176.426 176.870 0.214 0.000 1.018 199 L CA -0.151 54.792 54.840 0.172 0.000 0.841 199 L CB 1.249 43.350 42.059 0.069 0.000 1.218 199 L HN 0.429 nan 8.230 nan 0.000 0.424 200 V N 5.760 125.822 119.914 0.248 0.000 2.583 200 V HA 0.412 4.532 4.120 0.000 0.000 0.287 200 V C -0.028 176.273 176.094 0.346 0.000 1.051 200 V CA -0.398 62.096 62.300 0.323 0.000 1.010 200 V CB 1.464 33.467 31.823 0.300 0.000 0.988 200 V HN 0.518 nan 8.190 nan 0.000 0.478 201 V N 6.178 126.336 119.914 0.408 0.000 2.656 201 V HA 0.624 4.744 4.120 0.000 0.000 0.307 201 V C -0.441 175.792 176.094 0.232 0.000 1.051 201 V CA -0.532 61.938 62.300 0.283 0.000 0.893 201 V CB 1.624 33.715 31.823 0.447 0.000 0.999 201 V HN 0.639 nan 8.190 nan 0.000 0.426 202 L N 2.885 124.128 121.223 0.033 0.000 2.303 202 L HA 1.024 5.364 4.340 0.000 0.000 0.256 202 L C -0.066 176.804 176.870 -0.000 0.000 1.034 202 L CA -0.535 54.279 54.840 -0.043 0.000 0.832 202 L CB 2.102 44.022 42.059 -0.232 0.000 1.403 202 L HN 0.806 nan 8.230 nan 0.000 0.419 203 A N 0.214 123.022 122.820 -0.019 0.000 2.475 203 A HA 0.948 5.268 4.320 0.000 0.000 0.301 203 A C -0.915 176.658 177.584 -0.019 0.000 1.059 203 A CA -0.239 51.802 52.037 0.006 0.000 0.710 203 A CB 1.832 20.804 19.000 -0.046 0.000 1.288 203 A HN 0.721 nan 8.150 nan 0.000 0.408 204 S N 0.157 115.852 115.700 -0.008 0.000 2.618 204 S HA 0.848 5.318 4.470 0.000 0.000 0.277 204 S C -0.171 174.329 174.600 -0.167 0.000 1.138 204 S CA -0.178 57.989 58.200 -0.056 0.000 0.844 204 S CB 1.308 64.535 63.200 0.045 0.000 1.127 204 S HN 2.191 nan 8.310 nan 0.000 0.474 205 A N 0.653 123.344 122.820 -0.214 0.000 2.388 205 A HA 0.704 5.025 4.320 0.000 0.000 0.257 205 A C 0.809 178.321 177.584 -0.120 0.000 1.095 205 A CA 0.023 51.863 52.037 -0.329 0.000 0.791 205 A CB -0.510 18.355 19.000 -0.226 0.000 1.029 205 A HN 1.395 nan 8.150 nan 0.000 0.489 206 G N 0.293 109.055 108.800 -0.064 0.000 2.557 206 G HA2 0.390 4.350 3.960 0.000 0.000 0.292 206 G HA3 0.390 4.350 3.960 0.000 0.000 0.292 206 G C 0.635 175.566 174.900 0.051 0.000 1.237 206 G CA -0.392 44.702 45.100 -0.010 0.000 0.978 206 G HN 0.678 nan 8.290 nan 0.000 0.498 207 K N -0.308 120.104 120.400 0.021 0.000 2.152 207 K HA -0.074 4.247 4.320 0.000 0.000 0.206 207 K C 1.537 178.161 176.600 0.041 0.000 1.048 207 K CA 1.826 58.128 56.287 0.024 0.000 0.933 207 K CB 0.144 32.643 32.500 -0.002 0.000 0.721 207 K HN 0.588 nan 8.250 nan 0.000 0.447 208 D N -1.457 118.971 120.400 0.046 0.000 2.424 208 D HA -0.024 4.616 4.640 0.000 0.000 0.220 208 D C -0.102 176.225 176.300 0.045 0.000 1.150 208 D CA -0.572 53.440 54.000 0.020 0.000 0.831 208 D CB -0.759 40.027 40.800 -0.023 0.000 0.981 208 D HN 0.050 nan 8.370 nan 0.000 0.500 209 F N 1.891 121.823 119.950 -0.028 0.000 2.529 209 F HA 0.255 4.782 4.527 0.000 0.000 0.365 209 F C 0.377 176.171 175.800 -0.009 0.000 1.102 209 F CA 0.127 58.125 58.000 -0.004 0.000 1.271 209 F CB 0.665 39.666 39.000 0.002 0.000 1.120 209 F HN -0.071 nan 8.300 nan 0.000 0.579 210 E N 6.616 126.384 120.200 -0.720 0.000 2.321 210 E HA 0.431 4.781 4.350 0.000 0.000 0.278 210 E C -2.026 174.230 176.600 -0.573 0.000 0.902 210 E CA -0.784 55.344 56.400 -0.453 0.000 0.758 210 E CB 1.559 31.127 29.700 -0.220 0.000 1.213 210 E HN 0.734 nan 8.360 nan 0.000 0.426 211 L N 4.230 125.197 121.223 -0.428 0.000 2.346 211 L HA 0.678 5.018 4.340 0.000 0.000 0.276 211 L C -0.215 176.458 176.870 -0.329 0.000 1.006 211 L CA -0.732 53.860 54.840 -0.412 0.000 0.817 211 L CB 1.679 43.318 42.059 -0.700 0.000 1.272 211 L HN 0.598 nan 8.230 nan 0.000 0.421 212 R N 3.104 123.529 120.500 -0.125 0.000 2.774 212 R HA 0.801 5.141 4.340 0.000 0.000 0.272 212 R C -1.379 175.002 176.300 0.135 0.000 1.000 212 R CA -1.050 55.033 56.100 -0.028 0.000 0.906 212 R CB 1.473 31.667 30.300 -0.176 0.000 1.227 212 R HN 0.484 nan 8.270 nan 0.000 0.468 213 L N -1.529 119.778 121.223 0.141 0.000 3.088 213 L HA -0.110 4.231 4.340 0.000 0.000 0.711 213 L C -2.374 174.558 176.870 0.105 0.000 1.162 213 L CA -0.595 54.298 54.840 0.088 0.000 1.304 213 L CB -1.239 40.826 42.059 0.009 0.000 1.913 213 L HN 0.610 nan 8.230 nan 0.000 0.917 214 P HA 0.230 nan 4.420 nan 0.000 0.265 214 P C -0.420 176.785 177.300 -0.159 0.000 1.187 214 P CA 0.135 63.087 63.100 -0.248 0.000 0.766 214 P CB 1.357 32.960 31.700 -0.163 0.000 0.820 215 V N 2.412 122.214 119.914 -0.186 0.000 2.969 215 V HA 0.357 4.477 4.120 0.000 0.000 0.304 215 V C -1.662 174.423 176.094 -0.014 0.000 1.192 215 V CA -0.638 61.613 62.300 -0.083 0.000 0.962 215 V CB 2.426 34.209 31.823 -0.067 0.000 1.045 215 V HN 0.397 nan 8.190 nan 0.000 0.428 216 D N 4.843 125.245 120.400 0.004 0.000 2.460 216 D HA 0.656 5.296 4.640 0.000 0.000 0.232 216 D C 0.351 176.673 176.300 0.036 0.000 1.079 216 D CA 0.330 54.372 54.000 0.070 0.000 0.864 216 D CB 1.801 42.608 40.800 0.011 0.000 1.048 216 D HN 0.727 nan 8.370 nan 0.000 0.523 217 A N 4.649 127.488 122.820 0.032 0.000 2.431 217 A HA 0.161 4.481 4.320 0.000 0.000 0.239 217 A C 0.916 178.491 177.584 -0.015 0.000 1.230 217 A CA -0.190 51.837 52.037 -0.016 0.000 0.928 217 A CB 0.324 19.291 19.000 -0.055 0.000 1.006 217 A HN 0.350 nan 8.150 nan 0.000 0.520 218 R N -0.369 120.139 120.500 0.013 0.000 2.441 218 R HA 0.497 4.837 4.340 0.000 0.000 0.284 218 R C 0.725 177.031 176.300 0.010 0.000 1.070 218 R CA 0.535 56.638 56.100 0.005 0.000 1.047 218 R CB 1.054 31.371 30.300 0.027 0.000 1.016 218 R HN 0.188 nan 8.270 nan 0.000 0.477 219 A N 1.784 124.603 122.820 -0.001 0.000 2.169 219 A HA 0.019 4.339 4.320 0.000 0.000 0.210 219 A C 0.387 177.972 177.584 0.003 0.000 1.168 219 A CA 0.628 52.664 52.037 -0.001 0.000 0.813 219 A CB 0.147 19.143 19.000 -0.006 0.000 0.861 219 A HN 0.854 nan 8.150 nan 0.000 0.481 220 E N 0.000 120.203 120.200 0.004 0.000 2.725 220 E HA 0.000 4.350 4.350 0.000 0.000 0.291 220 E CA 0.000 56.404 56.400 0.007 0.000 0.976 220 E CB 0.000 29.701 29.700 0.001 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440