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 1w9f_1_B DATA FIRST_RESID 5 DATA SEQUENCE ATYTVIFKNA SGLPNGYDNW GWGCTLSYYG GAMIINPQEG KYGAVSLKRN DATA SEQUENCE SGSFRGGSLR FDMKNEGKVK ILVENSEADE KFEVETISPS DEYVTYILDV DATA SEQUENCE DFDLPFDAID FQDAPGNGDR IWIKNLVHST GSADDFVDPI 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.463 177.584 -0.201 0.000 1.274 5 A CA 0.000 51.896 52.037 -0.234 0.000 0.836 5 A CB 0.000 18.695 19.000 -0.508 0.000 0.831 6 T N 2.503 116.927 114.554 -0.218 0.000 2.743 6 T HA 0.536 4.886 4.350 -0.000 0.000 0.293 6 T C -0.862 173.690 174.700 -0.248 0.000 0.945 6 T CA 0.457 62.498 62.100 -0.099 0.000 1.030 6 T CB -0.111 68.757 68.868 -0.001 0.000 0.912 6 T HN 0.351 nan 8.240 nan 0.000 0.483 7 Y N 1.704 121.982 120.300 -0.036 0.000 2.335 7 Y HA 0.369 4.919 4.550 -0.000 0.000 0.339 7 Y C 0.985 176.942 175.900 0.095 0.000 0.987 7 Y CA -0.871 57.209 58.100 -0.032 0.000 1.140 7 Y CB 1.106 39.498 38.460 -0.114 0.000 1.173 7 Y HN 0.510 nan 8.280 nan 0.000 0.486 8 T N 3.727 118.463 114.554 0.304 0.000 2.801 8 T HA 0.274 4.624 4.350 -0.000 0.000 0.306 8 T C -0.238 174.648 174.700 0.310 0.000 1.020 8 T CA -0.669 61.642 62.100 0.351 0.000 0.948 8 T CB 0.340 69.547 68.868 0.566 0.000 0.962 8 T HN 0.284 nan 8.240 nan 0.000 0.465 9 V N 5.698 125.757 119.914 0.242 0.000 2.425 9 V HA 0.072 4.192 4.120 -0.000 0.000 0.276 9 V C 1.462 177.669 176.094 0.188 0.000 1.017 9 V CA 0.329 62.737 62.300 0.179 0.000 1.062 9 V CB -0.495 31.405 31.823 0.129 0.000 0.997 9 V HN 0.870 nan 8.190 nan 0.000 0.476 10 I N 5.183 125.841 120.570 0.147 0.000 2.339 10 I HA 0.090 4.260 4.170 -0.000 0.000 0.245 10 I C 0.605 176.838 176.117 0.193 0.000 1.096 10 I CA 1.246 62.621 61.300 0.125 0.000 1.408 10 I CB 0.070 38.081 38.000 0.018 0.000 1.092 10 I HN 0.697 nan 8.210 nan 0.000 0.423 11 F N -1.708 118.243 119.950 0.003 0.000 2.678 11 F HA 0.502 5.029 4.527 -0.000 0.000 0.308 11 F C -0.055 175.766 175.800 0.036 0.000 1.118 11 F CA -1.288 56.719 58.000 0.011 0.000 0.959 11 F CB 0.981 39.971 39.000 -0.018 0.000 1.305 11 F HN -0.348 nan 8.300 nan 0.000 0.443 12 K N 0.547 120.990 120.400 0.072 0.000 2.218 12 K HA 0.262 4.582 4.320 -0.000 0.000 0.222 12 K C -0.224 176.452 176.600 0.127 0.000 1.030 12 K CA -0.060 56.224 56.287 -0.004 0.000 0.946 12 K CB -0.132 32.379 32.500 0.020 0.000 1.000 12 K HN 0.550 nan 8.250 nan 0.000 0.461 13 N N 0.757 119.561 118.700 0.174 0.000 2.473 13 N HA 0.344 5.084 4.740 -0.000 0.000 0.291 13 N C -1.156 174.498 175.510 0.240 0.000 1.083 13 N CA -0.108 53.061 53.050 0.197 0.000 0.951 13 N CB 1.850 40.386 38.487 0.082 0.000 1.164 13 N HN 0.225 nan 8.380 nan 0.000 0.480 14 A N 0.242 123.183 122.820 0.202 0.000 2.355 14 A HA 0.513 4.833 4.320 -0.000 0.000 0.317 14 A C 0.380 177.920 177.584 -0.073 0.000 1.094 14 A CA -0.585 51.441 52.037 -0.020 0.000 0.764 14 A CB 0.746 19.621 19.000 -0.209 0.000 1.230 14 A HN 0.648 nan 8.150 nan 0.000 0.448 15 S N 0.718 116.224 115.700 -0.324 0.000 2.701 15 S HA 0.581 5.051 4.470 -0.000 0.000 0.242 15 S C 0.596 174.638 174.600 -0.930 0.000 1.025 15 S CA 0.374 58.325 58.200 -0.416 0.000 1.016 15 S CB -0.024 63.077 63.200 -0.166 0.000 0.977 15 S HN 2.052 nan 8.310 nan 0.000 0.546 16 G N 0.649 108.685 108.800 -1.273 0.000 2.488 16 G HA2 0.475 4.435 3.960 -0.000 0.000 0.301 16 G HA3 0.475 4.435 3.960 -0.000 0.000 0.301 16 G C -1.536 172.973 174.900 -0.651 0.000 1.339 16 G CA -1.091 43.406 45.100 -1.006 0.000 0.803 16 G HN 0.252 nan 8.290 nan 0.000 0.482 17 L N 1.512 122.590 121.223 -0.242 0.000 2.485 17 L HA 0.221 4.561 4.340 -0.000 0.000 0.275 17 L C -1.612 175.189 176.870 -0.114 0.000 1.207 17 L CA -1.051 53.732 54.840 -0.095 0.000 0.855 17 L CB 0.453 42.535 42.059 0.037 0.000 1.114 17 L HN 0.259 nan 8.230 nan 0.000 0.485 18 P HA -0.041 nan 4.420 nan 0.000 0.266 18 P C -0.664 176.720 177.300 0.139 0.000 1.193 18 P CA -0.163 62.922 63.100 -0.025 0.000 0.770 18 P CB 0.308 31.939 31.700 -0.114 0.000 0.836 19 N N 1.586 120.371 118.700 0.142 0.000 2.411 19 N HA 0.234 4.974 4.740 -0.000 0.000 0.261 19 N C 1.220 176.897 175.510 0.279 0.000 1.248 19 N CA 1.679 54.824 53.050 0.159 0.000 0.885 19 N CB -0.277 38.278 38.487 0.112 0.000 1.062 19 N HN 0.693 nan 8.380 nan 0.000 0.471 20 G N 1.382 110.291 108.800 0.182 0.000 2.141 20 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 20 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 20 G C -0.759 174.109 174.900 -0.054 0.000 0.982 20 G CA 0.218 45.363 45.100 0.074 0.000 0.662 20 G HN 0.572 nan 8.290 nan 0.000 0.527 21 Y N -0.254 120.066 120.300 0.032 0.000 2.545 21 Y HA 0.701 5.251 4.550 -0.000 0.000 0.348 21 Y C -0.091 175.830 175.900 0.036 0.000 1.002 21 Y CA -1.168 56.951 58.100 0.031 0.000 1.039 21 Y CB 2.103 40.608 38.460 0.075 0.000 1.271 21 Y HN 0.096 nan 8.280 nan 0.000 0.467 22 D N 0.364 120.862 120.400 0.163 0.000 2.450 22 D HA 0.223 4.863 4.640 -0.000 0.000 0.238 22 D C -1.409 175.033 176.300 0.237 0.000 1.020 22 D CA -0.642 53.473 54.000 0.192 0.000 1.010 22 D CB 1.653 42.583 40.800 0.217 0.000 1.342 22 D HN 0.508 nan 8.370 nan 0.000 0.530 23 N N 1.431 120.307 118.700 0.294 0.000 2.469 23 N HA 0.192 4.932 4.740 -0.000 0.000 0.253 23 N C -0.639 175.159 175.510 0.479 0.000 0.970 23 N CA -0.402 52.830 53.050 0.303 0.000 0.940 23 N CB 0.381 38.978 38.487 0.184 0.000 1.128 23 N HN 0.317 nan 8.380 nan 0.000 0.503 24 W N 2.428 123.805 121.300 0.129 0.000 3.239 24 W HA 0.471 5.131 4.660 -0.000 0.000 0.368 24 W C 1.243 177.888 176.519 0.209 0.000 1.154 24 W CA -0.770 56.666 57.345 0.152 0.000 1.860 24 W CB -0.238 29.314 29.460 0.153 0.000 1.094 24 W HN 0.491 nan 8.180 nan 0.000 0.643 25 G N 0.451 109.439 108.800 0.314 0.000 2.570 25 G HA2 0.349 4.309 3.960 -0.000 0.000 0.276 25 G HA3 0.349 4.309 3.960 -0.000 0.000 0.276 25 G C -1.161 173.901 174.900 0.270 0.000 1.346 25 G CA -0.357 44.846 45.100 0.170 0.000 1.034 25 G HN 0.211 nan 8.290 nan 0.000 0.512 26 W N -4.095 117.242 121.300 0.061 0.000 3.107 26 W HA 0.552 5.212 4.660 -0.000 0.000 0.331 26 W C 0.469 177.002 176.519 0.024 0.000 1.204 26 W CA -1.107 56.258 57.345 0.034 0.000 1.184 26 W CB 0.962 30.440 29.460 0.030 0.000 1.421 26 W HN 1.571 nan 8.180 nan 0.000 0.544 27 G N 0.337 109.196 108.800 0.099 0.000 2.198 27 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.260 27 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.260 27 G C -0.341 174.504 174.900 -0.091 0.000 1.025 27 G CA 0.271 45.393 45.100 0.036 0.000 0.769 27 G HN 0.966 nan 8.290 nan 0.000 0.507 28 C N -1.548 117.688 119.300 -0.106 0.000 3.241 28 C HA 0.900 5.360 4.460 -0.000 0.000 0.312 28 C C 0.204 175.135 174.990 -0.099 0.000 1.350 28 C CA -0.325 58.612 59.018 -0.135 0.000 1.415 28 C CB 2.020 29.645 27.740 -0.191 0.000 1.770 28 C HN 0.533 nan 8.230 nan 0.000 0.466 29 T N 1.668 116.150 114.554 -0.121 0.000 2.893 29 T HA 0.683 5.033 4.350 -0.000 0.000 0.293 29 T C -1.412 173.189 174.700 -0.166 0.000 1.027 29 T CA -0.266 61.768 62.100 -0.110 0.000 0.988 29 T CB 0.862 69.672 68.868 -0.097 0.000 1.043 29 T HN 0.352 nan 8.240 nan 0.000 0.461 30 L N 3.657 124.781 121.223 -0.165 0.000 2.325 30 L HA 0.781 5.121 4.340 -0.000 0.000 0.278 30 L C 0.184 176.842 176.870 -0.353 0.000 1.023 30 L CA -0.174 54.489 54.840 -0.295 0.000 0.811 30 L CB 1.593 43.503 42.059 -0.247 0.000 1.249 30 L HN 0.850 nan 8.230 nan 0.000 0.431 31 S N 1.660 117.022 115.700 -0.563 0.000 2.618 31 S HA 0.797 5.267 4.470 -0.000 0.000 0.277 31 S C -1.417 172.754 174.600 -0.715 0.000 1.138 31 S CA -0.762 57.174 58.200 -0.441 0.000 0.844 31 S CB 1.640 64.721 63.200 -0.198 0.000 1.127 31 S HN 0.262 nan 8.310 nan 0.000 0.474 32 Y N 0.167 120.484 120.300 0.028 0.000 2.391 32 Y HA 0.753 5.303 4.550 0.000 0.000 0.341 32 Y C -0.934 175.095 175.900 0.216 0.000 0.965 32 Y CA -0.785 57.362 58.100 0.077 0.000 1.067 32 Y CB 1.760 40.237 38.460 0.028 0.000 1.199 32 Y HN 0.861 nan 8.280 nan 0.000 0.450 33 Y N 0.354 120.762 120.300 0.180 0.000 2.480 33 Y HA 0.507 5.057 4.550 -0.000 0.000 0.329 33 Y C 0.364 176.374 175.900 0.183 0.000 1.127 33 Y CA -0.629 57.568 58.100 0.161 0.000 1.037 33 Y CB 2.134 40.675 38.460 0.134 0.000 1.320 33 Y HN 0.740 nan 8.280 nan 0.000 0.446 34 G N 2.439 111.027 108.800 -0.354 0.000 2.143 34 G HA2 0.030 3.990 3.960 -0.000 0.000 0.248 34 G HA3 0.030 3.990 3.960 -0.000 0.000 0.248 34 G C 1.114 176.001 174.900 -0.023 0.000 0.991 34 G CA 1.027 46.001 45.100 -0.210 0.000 0.689 34 G HN 2.200 nan 8.290 nan 0.000 0.522 35 G N -1.634 107.186 108.800 0.033 0.000 2.162 35 G HA2 0.162 4.122 3.960 -0.000 0.000 0.260 35 G HA3 0.162 4.122 3.960 -0.000 0.000 0.260 35 G C 0.760 175.784 174.900 0.206 0.000 0.976 35 G CA 1.278 46.439 45.100 0.101 0.000 0.655 35 G HN 2.341 nan 8.290 nan 0.000 0.533 36 A N 0.122 123.097 122.820 0.257 0.000 2.331 36 A HA 0.759 5.079 4.320 -0.000 0.000 0.283 36 A C 0.493 178.241 177.584 0.273 0.000 1.142 36 A CA 0.339 52.579 52.037 0.339 0.000 0.812 36 A CB 0.608 19.911 19.000 0.505 0.000 1.074 36 A HN 1.212 nan 8.150 nan 0.000 0.497 37 M N 3.908 123.636 119.600 0.213 0.000 2.143 37 M HA 0.442 4.922 4.480 -0.000 0.000 0.348 37 M C -1.489 174.685 176.300 -0.210 0.000 1.375 37 M CA 0.074 55.329 55.300 -0.076 0.000 1.124 37 M CB -0.291 32.243 32.600 -0.109 0.000 1.669 37 M HN 0.550 nan 8.290 nan 0.000 0.469 38 I N 7.050 127.364 120.570 -0.428 0.000 2.330 38 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 38 I C -0.545 175.276 176.117 -0.493 0.000 1.001 38 I CA -0.501 60.507 61.300 -0.488 0.000 1.193 38 I CB 1.170 38.865 38.000 -0.507 0.000 1.345 38 I HN 0.663 nan 8.210 nan 0.000 0.461 39 I N 6.365 126.663 120.570 -0.453 0.000 2.325 39 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 39 I C 0.039 175.933 176.117 -0.372 0.000 1.019 39 I CA -0.275 60.812 61.300 -0.356 0.000 1.302 39 I CB 0.435 38.270 38.000 -0.275 0.000 1.401 39 I HN 0.548 nan 8.210 nan 0.000 0.485 40 N N 8.430 126.950 118.700 -0.300 0.000 2.936 40 N HA 0.292 5.032 4.740 -0.000 0.000 0.243 40 N C -2.588 172.805 175.510 -0.194 0.000 1.149 40 N CA -1.317 51.581 53.050 -0.254 0.000 0.914 40 N CB 1.104 39.456 38.487 -0.225 0.000 1.179 40 N HN 0.269 nan 8.380 nan 0.000 0.502 41 P HA 0.069 nan 4.420 nan 0.000 0.271 41 P C -0.353 176.869 177.300 -0.129 0.000 1.218 41 P CA 0.029 63.034 63.100 -0.159 0.000 0.780 41 P CB 0.886 32.491 31.700 -0.159 0.000 0.901 42 Q N 0.668 120.404 119.800 -0.106 0.000 2.261 42 Q HA 0.207 4.547 4.340 -0.000 0.000 0.252 42 Q C 0.046 175.989 176.000 -0.095 0.000 0.915 42 Q CA -0.440 55.314 55.803 -0.081 0.000 0.915 42 Q CB 0.913 29.622 28.738 -0.048 0.000 1.204 42 Q HN 0.417 nan 8.270 nan 0.000 0.421 43 E N 0.238 120.382 120.200 -0.093 0.000 2.376 43 E HA 0.120 4.470 4.350 -0.000 0.000 0.266 43 E C 0.550 177.082 176.600 -0.112 0.000 1.009 43 E CA 0.836 57.166 56.400 -0.115 0.000 0.902 43 E CB 0.315 29.965 29.700 -0.084 0.000 0.972 43 E HN 0.869 nan 8.360 nan 0.000 0.439 44 G N 3.791 112.478 108.800 -0.189 0.000 2.179 44 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 44 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 44 G C 0.859 175.710 174.900 -0.082 0.000 0.977 44 G CA 0.364 45.376 45.100 -0.145 0.000 0.641 44 G HN 0.507 nan 8.290 nan 0.000 0.533 45 K N -0.391 119.958 120.400 -0.085 0.000 2.352 45 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 45 K C 0.738 177.512 176.600 0.291 0.000 1.038 45 K CA 0.111 56.474 56.287 0.125 0.000 1.023 45 K CB 0.256 32.840 32.500 0.139 0.000 0.840 45 K HN 0.677 nan 8.250 nan 0.000 0.519 46 Y N 0.699 121.067 120.300 0.113 0.000 3.037 46 Y HA -0.228 4.322 4.550 -0.000 0.000 0.204 46 Y C 0.966 176.947 175.900 0.135 0.000 1.275 46 Y CA 0.453 58.627 58.100 0.122 0.000 1.066 46 Y CB -2.384 36.170 38.460 0.157 0.000 1.305 46 Y HN 0.093 nan 8.280 nan 0.000 0.499 47 G N 0.161 108.963 108.800 0.003 0.000 2.491 47 G HA2 0.540 4.500 3.960 -0.000 0.000 0.238 47 G HA3 0.540 4.500 3.960 -0.000 0.000 0.238 47 G C -0.168 174.405 174.900 -0.545 0.000 1.277 47 G CA 0.091 44.993 45.100 -0.331 0.000 0.851 47 G HN 0.949 nan 8.290 nan 0.000 0.573 48 A N 1.114 123.248 122.820 -1.143 0.000 2.422 48 A HA 0.645 4.965 4.320 -0.000 0.000 0.302 48 A C -0.489 176.718 177.584 -0.629 0.000 1.041 48 A CA -0.522 50.993 52.037 -0.871 0.000 0.708 48 A CB 1.885 20.192 19.000 -1.156 0.000 1.257 48 A HN 0.912 nan 8.150 nan 0.000 0.414 49 V N 1.509 121.265 119.914 -0.264 0.000 2.583 49 V HA 0.517 4.637 4.120 -0.000 0.000 0.287 49 V C 0.712 176.815 176.094 0.016 0.000 1.051 49 V CA 0.105 62.356 62.300 -0.082 0.000 1.010 49 V CB 1.569 33.393 31.823 0.002 0.000 0.988 49 V HN 0.899 nan 8.190 nan 0.000 0.478 50 S N 5.896 121.655 115.700 0.099 0.000 2.653 50 S HA 0.496 4.966 4.470 -0.000 0.000 0.272 50 S C -0.642 174.093 174.600 0.224 0.000 1.221 50 S CA -0.675 57.631 58.200 0.177 0.000 1.149 50 S CB 0.056 63.416 63.200 0.266 0.000 1.029 50 S HN 0.571 nan 8.310 nan 0.000 0.481 51 L N 4.449 125.822 121.223 0.250 0.000 2.485 51 L HA 0.354 4.694 4.340 -0.000 0.000 0.279 51 L C 0.221 177.307 176.870 0.360 0.000 1.124 51 L CA -0.298 54.736 54.840 0.322 0.000 0.888 51 L CB 0.103 42.353 42.059 0.318 0.000 1.217 51 L HN 0.463 nan 8.230 nan 0.000 0.464 52 K N 4.666 125.183 120.400 0.195 0.000 2.307 52 K HA 0.345 4.665 4.320 -0.000 0.000 0.263 52 K C -0.315 176.105 176.600 -0.301 0.000 0.973 52 K CA -0.490 55.715 56.287 -0.136 0.000 0.846 52 K CB 0.919 33.039 32.500 -0.634 0.000 1.100 52 K HN 0.333 nan 8.250 nan 0.000 0.438 53 R N 3.384 123.607 120.500 -0.461 0.000 2.522 53 R HA 0.029 4.369 4.340 -0.000 0.000 0.284 53 R C 0.298 176.309 176.300 -0.482 0.000 1.032 53 R CA 0.406 56.061 56.100 -0.741 0.000 1.049 53 R CB 0.272 30.223 30.300 -0.583 0.000 0.956 53 R HN 0.822 nan 8.270 nan 0.000 0.422 54 N N 0.131 118.595 118.700 -0.395 0.000 2.216 54 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 54 N C -0.323 175.066 175.510 -0.201 0.000 1.017 54 N CA 0.754 53.662 53.050 -0.236 0.000 0.861 54 N CB 0.287 38.695 38.487 -0.133 0.000 0.986 54 N HN 0.483 nan 8.380 nan 0.000 0.428 55 S N -0.378 115.187 115.700 -0.224 0.000 2.557 55 S HA 0.796 5.266 4.470 -0.000 0.000 0.291 55 S C 0.037 174.484 174.600 -0.255 0.000 1.116 55 S CA -0.474 57.609 58.200 -0.195 0.000 0.992 55 S CB 2.301 65.420 63.200 -0.136 0.000 1.028 55 S HN 0.441 nan 8.310 nan 0.000 0.484 56 G N 0.786 109.439 108.800 -0.244 0.000 2.483 56 G HA2 0.328 4.288 3.960 -0.000 0.000 0.521 56 G HA3 0.328 4.288 3.960 -0.000 0.000 0.521 56 G C -0.562 174.122 174.900 -0.360 0.000 1.278 56 G CA -0.285 44.645 45.100 -0.283 0.000 0.965 56 G HN 1.832 nan 8.290 nan 0.000 0.504 57 S N -1.536 113.896 115.700 -0.447 0.000 2.570 57 S HA 0.826 5.296 4.470 -0.000 0.000 0.270 57 S C -1.327 172.850 174.600 -0.704 0.000 1.149 57 S CA -0.531 57.371 58.200 -0.497 0.000 0.837 57 S CB 1.198 64.228 63.200 -0.282 0.000 1.124 57 S HN 1.132 nan 8.310 nan 0.000 0.465 58 F N 1.563 121.141 119.950 -0.620 0.000 2.440 58 F HA 0.728 5.255 4.527 0.000 0.000 0.328 58 F C 0.688 176.041 175.800 -0.745 0.000 1.070 58 F CA -0.704 56.764 58.000 -0.886 0.000 1.011 58 F CB 1.512 39.465 39.000 -1.746 0.000 1.226 58 F HN 0.498 nan 8.300 nan 0.000 0.491 59 R N 0.315 120.727 120.500 -0.147 0.000 2.483 59 R HA 0.529 4.869 4.340 -0.000 0.000 0.303 59 R C 0.338 176.809 176.300 0.285 0.000 0.987 59 R CA 0.077 56.204 56.100 0.046 0.000 0.881 59 R CB 1.522 31.836 30.300 0.023 0.000 1.177 59 R HN 0.879 nan 8.270 nan 0.000 0.451 60 G N 2.206 111.267 108.800 0.435 0.000 2.614 60 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.303 60 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.303 60 G C 0.640 175.876 174.900 0.560 0.000 1.270 60 G CA 0.089 45.442 45.100 0.421 0.000 0.988 60 G HN 1.329 nan 8.290 nan 0.000 0.551 61 G N -1.938 107.042 108.800 0.300 0.000 2.512 61 G HA2 0.351 4.311 3.960 -0.000 0.000 0.254 61 G HA3 0.351 4.311 3.960 -0.000 0.000 0.254 61 G C 0.373 175.371 174.900 0.163 0.000 1.199 61 G CA 1.852 47.038 45.100 0.143 0.000 0.941 61 G HN 2.992 nan 8.290 nan 0.000 0.569 62 S N -1.267 114.478 115.700 0.076 0.000 2.541 62 S HA 0.731 5.201 4.470 -0.000 0.000 0.271 62 S C -0.930 173.809 174.600 0.233 0.000 1.133 62 S CA -0.764 57.544 58.200 0.179 0.000 0.876 62 S CB 2.158 65.487 63.200 0.215 0.000 1.105 62 S HN 1.092 nan 8.310 nan 0.000 0.470 63 L N 2.438 123.790 121.223 0.214 0.000 2.313 63 L HA 0.656 4.996 4.340 -0.000 0.000 0.283 63 L C 0.149 177.111 176.870 0.153 0.000 1.013 63 L CA -0.637 54.360 54.840 0.262 0.000 0.816 63 L CB 1.531 43.755 42.059 0.274 0.000 1.236 63 L HN 0.672 nan 8.230 nan 0.000 0.419 64 R N 4.598 125.164 120.500 0.111 0.000 2.637 64 R HA 0.699 5.039 4.340 -0.000 0.000 0.291 64 R C -1.754 174.637 176.300 0.153 0.000 0.963 64 R CA -0.348 55.668 56.100 -0.140 0.000 0.901 64 R CB 1.841 31.780 30.300 -0.601 0.000 1.160 64 R HN 0.507 nan 8.270 nan 0.000 0.457 65 F N -0.318 119.632 119.950 0.001 0.000 2.725 65 F HA 0.398 4.925 4.527 -0.000 0.000 0.309 65 F C -1.542 174.308 175.800 0.082 0.000 1.132 65 F CA -1.325 56.692 58.000 0.028 0.000 0.957 65 F CB 0.899 39.965 39.000 0.110 0.000 1.286 65 F HN 0.240 nan 8.300 nan 0.000 0.440 66 D N 2.727 123.232 120.400 0.176 0.000 2.210 66 D HA 0.529 5.168 4.640 -0.000 0.000 0.249 66 D C -0.857 175.769 176.300 0.543 0.000 1.062 66 D CA 0.062 54.196 54.000 0.223 0.000 0.891 66 D CB 1.999 42.829 40.800 0.050 0.000 1.186 66 D HN 0.816 nan 8.370 nan 0.000 0.432 67 M N 1.819 121.789 119.600 0.617 0.000 2.322 67 M HA 0.246 4.726 4.480 -0.000 0.000 0.286 67 M C -1.704 174.783 176.300 0.312 0.000 1.111 67 M CA -0.724 54.922 55.300 0.576 0.000 0.941 67 M CB 2.147 35.150 32.600 0.672 0.000 1.671 67 M HN 0.278 nan 8.290 nan 0.000 0.470 68 K N 3.316 123.698 120.400 -0.030 0.000 2.267 68 K HA 0.779 5.099 4.320 -0.000 0.000 0.246 68 K C -1.586 175.123 176.600 0.182 0.000 0.954 68 K CA -0.735 55.456 56.287 -0.159 0.000 0.824 68 K CB 1.744 33.808 32.500 -0.726 0.000 1.167 68 K HN 0.770 nan 8.250 nan 0.000 0.431 69 N N 1.235 120.037 118.700 0.170 0.000 2.521 69 N HA 0.032 4.772 4.740 -0.000 0.000 0.269 69 N C -0.697 174.927 175.510 0.190 0.000 1.079 69 N CA -0.693 52.518 53.050 0.268 0.000 0.980 69 N CB 1.592 40.185 38.487 0.178 0.000 1.667 69 N HN 0.834 nan 8.380 nan 0.000 0.498 70 E N 0.407 120.746 120.200 0.231 0.000 2.358 70 E HA 0.132 4.482 4.350 -0.000 0.000 0.195 70 E C 0.760 177.406 176.600 0.076 0.000 1.010 70 E CA 0.540 57.026 56.400 0.142 0.000 0.856 70 E CB 0.289 30.084 29.700 0.158 0.000 0.795 70 E HN 0.685 nan 8.360 nan 0.000 0.504 71 G N 0.307 109.148 108.800 0.067 0.000 2.866 71 G HA2 0.311 4.271 3.960 -0.000 0.000 0.289 71 G HA3 0.311 4.271 3.960 -0.000 0.000 0.289 71 G C -1.169 173.756 174.900 0.043 0.000 1.396 71 G CA -0.881 44.243 45.100 0.041 0.000 0.848 71 G HN -0.159 nan 8.290 nan 0.000 0.515 72 K N -0.149 120.271 120.400 0.033 0.000 2.382 72 K HA 0.387 4.707 4.320 -0.000 0.000 0.275 72 K C -0.782 175.833 176.600 0.025 0.000 1.009 72 K CA -0.122 56.182 56.287 0.027 0.000 0.970 72 K CB 1.747 34.261 32.500 0.023 0.000 0.934 72 K HN 0.117 nan 8.250 nan 0.000 0.479 73 V N 3.367 123.291 119.914 0.015 0.000 2.444 73 V HA 0.183 4.303 4.120 -0.000 0.000 0.294 73 V C -0.119 175.961 176.094 -0.023 0.000 1.022 73 V CA -0.893 61.415 62.300 0.014 0.000 0.850 73 V CB 1.587 33.441 31.823 0.052 0.000 0.992 73 V HN 0.637 nan 8.190 nan 0.000 0.426 74 K N 4.892 125.270 120.400 -0.037 0.000 2.276 74 K HA 0.468 4.788 4.320 -0.000 0.000 0.285 74 K C -0.718 175.784 176.600 -0.163 0.000 1.062 74 K CA -0.527 55.708 56.287 -0.087 0.000 0.918 74 K CB 0.609 33.069 32.500 -0.067 0.000 1.055 74 K HN 0.465 nan 8.250 nan 0.000 0.477 75 I N 6.368 126.810 120.570 -0.214 0.000 2.331 75 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 75 I C -0.332 175.586 176.117 -0.331 0.000 0.998 75 I CA -0.583 60.500 61.300 -0.361 0.000 1.267 75 I CB 0.558 38.386 38.000 -0.286 0.000 1.386 75 I HN 0.488 nan 8.210 nan 0.000 0.476 76 L N 6.789 127.780 121.223 -0.386 0.000 2.393 76 L HA 0.717 5.057 4.340 -0.000 0.000 0.260 76 L C -0.132 176.535 176.870 -0.338 0.000 1.002 76 L CA -0.844 53.806 54.840 -0.316 0.000 0.818 76 L CB 2.113 44.041 42.059 -0.219 0.000 1.369 76 L HN 0.441 nan 8.230 nan 0.000 0.412 77 V N -2.172 117.534 119.914 -0.348 0.000 2.919 77 V HA 0.792 4.912 4.120 -0.000 0.000 0.316 77 V C -0.740 175.207 176.094 -0.245 0.000 1.077 77 V CA -0.442 61.635 62.300 -0.373 0.000 0.977 77 V CB 2.052 33.341 31.823 -0.889 0.000 1.039 77 V HN 0.829 nan 8.190 nan 0.000 0.441 78 E N 1.620 121.831 120.200 0.019 0.000 2.331 78 E HA 0.358 4.708 4.350 -0.000 0.000 0.275 78 E C -1.587 175.221 176.600 0.346 0.000 0.895 78 E CA -0.752 55.717 56.400 0.115 0.000 0.753 78 E CB 2.198 31.982 29.700 0.140 0.000 1.216 78 E HN 0.795 nan 8.360 nan 0.000 0.434 79 N N 1.455 120.408 118.700 0.422 0.000 2.469 79 N HA 0.068 4.808 4.740 -0.000 0.000 0.253 79 N C 0.484 176.133 175.510 0.232 0.000 0.970 79 N CA 0.049 53.315 53.050 0.359 0.000 0.940 79 N CB 1.351 40.076 38.487 0.397 0.000 1.128 79 N HN 0.516 nan 8.380 nan 0.000 0.503 80 S N 3.034 118.837 115.700 0.171 0.000 2.377 80 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 80 S C 1.453 176.151 174.600 0.163 0.000 1.030 80 S CA 0.914 59.224 58.200 0.182 0.000 0.970 80 S CB -0.305 62.985 63.200 0.150 0.000 0.830 80 S HN 0.771 nan 8.310 nan 0.000 0.473 81 E N 2.510 122.780 120.200 0.118 0.000 2.051 81 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 81 E C 2.054 178.707 176.600 0.089 0.000 0.991 81 E CA 1.164 57.620 56.400 0.093 0.000 0.799 81 E CB -0.625 29.108 29.700 0.056 0.000 0.748 81 E HN 0.617 nan 8.360 nan 0.000 0.449 82 A N 1.421 124.300 122.820 0.099 0.000 2.168 82 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 82 A C 0.720 178.373 177.584 0.115 0.000 1.152 82 A CA 0.854 52.950 52.037 0.099 0.000 0.716 82 A CB -0.456 18.609 19.000 0.110 0.000 0.794 82 A HN 0.400 nan 8.150 nan 0.000 0.465 83 D N -0.439 120.041 120.400 0.133 0.000 2.697 83 D HA -0.178 4.462 4.640 -0.000 0.000 0.235 83 D C -0.087 176.291 176.300 0.130 0.000 1.167 83 D CA 1.337 55.414 54.000 0.129 0.000 0.656 83 D CB -1.249 39.605 40.800 0.091 0.000 1.025 83 D HN 0.737 nan 8.370 nan 0.000 0.419 84 E N 0.617 120.927 120.200 0.183 0.000 2.210 84 E HA 0.368 4.718 4.350 -0.000 0.000 0.266 84 E C -0.537 176.140 176.600 0.128 0.000 0.883 84 E CA -0.889 55.627 56.400 0.194 0.000 0.761 84 E CB 0.896 30.782 29.700 0.309 0.000 1.156 84 E HN 0.084 nan 8.360 nan 0.000 0.412 85 K N 3.345 123.758 120.400 0.023 0.000 2.159 85 K HA 0.361 4.681 4.320 -0.000 0.000 0.266 85 K C -1.032 175.450 176.600 -0.197 0.000 0.975 85 K CA -0.685 55.541 56.287 -0.102 0.000 0.865 85 K CB 1.452 33.924 32.500 -0.047 0.000 1.087 85 K HN 0.333 nan 8.250 nan 0.000 0.446 86 F N 2.035 121.625 119.950 -0.601 0.000 2.493 86 F HA 0.158 4.685 4.527 0.000 0.000 0.329 86 F C -0.101 175.481 175.800 -0.363 0.000 1.126 86 F CA -0.844 56.825 58.000 -0.553 0.000 0.937 86 F CB 1.489 39.898 39.000 -0.985 0.000 1.146 86 F HN 0.504 nan 8.300 nan 0.000 0.442 87 E N 5.153 124.793 120.200 -0.934 0.000 2.104 87 E HA 0.200 4.550 4.350 -0.000 0.000 0.278 87 E C 0.015 176.145 176.600 -0.783 0.000 1.127 87 E CA -0.175 55.809 56.400 -0.693 0.000 0.897 87 E CB 1.000 30.413 29.700 -0.478 0.000 1.043 87 E HN 0.732 nan 8.360 nan 0.000 0.410 88 V N 3.823 123.503 119.914 -0.389 0.000 2.488 88 V HA -0.014 4.106 4.120 -0.000 0.000 0.246 88 V C 0.622 176.649 176.094 -0.112 0.000 1.046 88 V CA 1.180 63.395 62.300 -0.143 0.000 1.053 88 V CB -0.204 31.570 31.823 -0.082 0.000 0.679 88 V HN 0.726 nan 8.190 nan 0.000 0.458 89 E N -2.193 117.921 120.200 -0.143 0.000 2.393 89 E HA 0.344 4.694 4.350 -0.000 0.000 0.282 89 E C -1.157 175.380 176.600 -0.105 0.000 1.096 89 E CA -0.264 56.080 56.400 -0.093 0.000 0.866 89 E CB 1.591 31.266 29.700 -0.043 0.000 1.232 89 E HN 0.059 nan 8.360 nan 0.000 0.431 90 T N 3.054 117.560 114.554 -0.080 0.000 2.823 90 T HA 0.671 5.021 4.350 -0.000 0.000 0.279 90 T C -0.469 174.194 174.700 -0.062 0.000 0.998 90 T CA -0.464 61.595 62.100 -0.068 0.000 0.994 90 T CB 0.397 69.234 68.868 -0.051 0.000 0.960 90 T HN 0.318 nan 8.240 nan 0.000 0.448 91 I N 2.005 122.534 120.570 -0.068 0.000 2.465 91 I HA 0.336 4.505 4.170 -0.000 0.000 0.291 91 I C 0.416 176.526 176.117 -0.013 0.000 1.014 91 I CA -0.820 60.428 61.300 -0.087 0.000 1.093 91 I CB 2.145 39.997 38.000 -0.246 0.000 1.267 91 I HN 0.512 nan 8.210 nan 0.000 0.431 92 S N 6.229 121.945 115.700 0.027 0.000 2.585 92 S HA 0.226 4.696 4.470 -0.000 0.000 0.273 92 S C -2.279 172.359 174.600 0.065 0.000 1.339 92 S CA -0.801 57.427 58.200 0.046 0.000 1.028 92 S CB 0.307 63.539 63.200 0.054 0.000 0.906 92 S HN 0.374 nan 8.310 nan 0.000 0.528 93 P HA 0.089 nan 4.420 nan 0.000 0.264 93 P C -0.843 176.491 177.300 0.057 0.000 1.179 93 P CA 0.190 63.324 63.100 0.057 0.000 0.763 93 P CB 0.444 32.168 31.700 0.041 0.000 0.806 94 S N 1.375 117.104 115.700 0.048 0.000 2.592 94 S HA 0.233 4.703 4.470 -0.000 0.000 0.275 94 S C 0.000 174.566 174.600 -0.057 0.000 1.169 94 S CA -0.655 57.554 58.200 0.015 0.000 0.958 94 S CB 0.603 63.837 63.200 0.057 0.000 1.095 94 S HN 0.188 nan 8.310 nan 0.000 0.471 95 D N 2.808 123.155 120.400 -0.089 0.000 2.355 95 D HA 0.169 4.809 4.640 -0.000 0.000 0.218 95 D C 0.244 176.404 176.300 -0.232 0.000 1.004 95 D CA 0.793 54.692 54.000 -0.169 0.000 0.880 95 D CB 0.371 41.099 40.800 -0.119 0.000 0.911 95 D HN 0.667 nan 8.370 nan 0.000 0.528 96 E N -0.460 119.638 120.200 -0.170 0.000 2.244 96 E HA 0.236 4.586 4.350 -0.000 0.000 0.266 96 E C -0.711 175.801 176.600 -0.146 0.000 0.914 96 E CA -0.881 55.428 56.400 -0.153 0.000 0.794 96 E CB 1.371 31.033 29.700 -0.063 0.000 1.210 96 E HN -0.034 nan 8.360 nan 0.000 0.414 97 Y N 0.783 121.038 120.300 -0.074 0.000 2.721 97 Y HA 0.054 4.604 4.550 0.000 0.000 0.329 97 Y C 0.151 176.009 175.900 -0.070 0.000 1.211 97 Y CA 0.199 58.278 58.100 -0.035 0.000 1.512 97 Y CB 0.320 38.759 38.460 -0.036 0.000 1.249 97 Y HN 0.119 nan 8.280 nan 0.000 0.549 98 V N 3.384 123.344 119.914 0.077 0.000 2.604 98 V HA 0.320 4.440 4.120 -0.000 0.000 0.305 98 V C -0.101 175.771 176.094 -0.371 0.000 1.043 98 V CA -1.091 61.080 62.300 -0.215 0.000 0.888 98 V CB 2.212 33.791 31.823 -0.405 0.000 0.995 98 V HN 0.708 nan 8.190 nan 0.000 0.429 99 T N 4.502 118.792 114.554 -0.440 0.000 2.780 99 T HA 0.553 4.902 4.350 -0.000 0.000 0.294 99 T C -0.857 173.433 174.700 -0.683 0.000 0.949 99 T CA 0.190 62.035 62.100 -0.425 0.000 1.074 99 T CB 0.042 68.743 68.868 -0.278 0.000 0.910 99 T HN 0.426 nan 8.240 nan 0.000 0.501 100 Y N 2.119 122.103 120.300 -0.526 0.000 2.446 100 Y HA 0.674 5.224 4.550 -0.000 0.000 0.338 100 Y C 0.318 175.875 175.900 -0.571 0.000 1.055 100 Y CA -1.376 56.387 58.100 -0.561 0.000 1.101 100 Y CB 1.397 39.412 38.460 -0.743 0.000 1.221 100 Y HN 0.439 nan 8.280 nan 0.000 0.460 101 I N 4.514 124.951 120.570 -0.223 0.000 2.531 101 I HA 0.346 4.516 4.170 -0.000 0.000 0.283 101 I C -1.502 174.563 176.117 -0.087 0.000 1.083 101 I CA -0.404 60.737 61.300 -0.265 0.000 1.071 101 I CB 1.315 39.094 38.000 -0.369 0.000 1.210 101 I HN 0.345 nan 8.210 nan 0.000 0.450 102 L N 4.805 126.019 121.223 -0.015 0.000 2.376 102 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 102 L C -0.464 176.460 176.870 0.090 0.000 0.987 102 L CA -0.879 53.995 54.840 0.058 0.000 0.828 102 L CB 1.893 44.009 42.059 0.096 0.000 1.249 102 L HN 0.451 nan 8.230 nan 0.000 0.409 103 D N 2.329 122.784 120.400 0.092 0.000 2.443 103 D HA 0.101 4.741 4.640 -0.000 0.000 0.239 103 D C -0.288 176.092 176.300 0.134 0.000 1.136 103 D CA 0.234 54.304 54.000 0.115 0.000 0.879 103 D CB 2.308 43.169 40.800 0.102 0.000 1.195 103 D HN 0.065 nan 8.370 nan 0.000 0.443 104 V N 3.280 123.287 119.914 0.155 0.000 2.311 104 V HA 0.046 4.166 4.120 -0.000 0.000 0.275 104 V C 0.437 176.608 176.094 0.129 0.000 1.022 104 V CA -0.507 61.884 62.300 0.150 0.000 0.830 104 V CB 1.335 33.234 31.823 0.126 0.000 1.012 104 V HN 0.374 nan 8.190 nan 0.000 0.452 105 D N 2.968 123.429 120.400 0.101 0.000 2.325 105 D HA 0.086 4.726 4.640 -0.000 0.000 0.225 105 D C 0.382 176.431 176.300 -0.418 0.000 1.096 105 D CA 0.014 53.989 54.000 -0.043 0.000 0.844 105 D CB 0.114 40.980 40.800 0.112 0.000 0.925 105 D HN 0.371 nan 8.370 nan 0.000 0.513 106 F N 3.327 122.761 119.950 -0.860 0.000 2.602 106 F HA -0.041 4.486 4.527 0.000 0.000 0.385 106 F C 1.564 177.165 175.800 -0.332 0.000 1.063 106 F CA -1.030 56.445 58.000 -0.875 0.000 1.233 106 F CB 0.715 39.453 39.000 -0.437 0.000 1.067 106 F HN -0.036 nan 8.300 nan 0.000 0.564 107 D N 4.715 124.915 120.400 -0.334 0.000 2.269 107 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 107 D C 0.587 176.598 176.300 -0.481 0.000 0.963 107 D CA 0.765 54.579 54.000 -0.311 0.000 0.864 107 D CB -0.020 40.668 40.800 -0.187 0.000 0.936 107 D HN 0.400 nan 8.370 nan 0.000 0.505 108 L N 0.430 121.004 121.223 -1.083 0.000 2.416 108 L HA 0.386 4.726 4.340 -0.000 0.000 0.262 108 L C -2.193 174.389 176.870 -0.481 0.000 1.093 108 L CA -2.297 52.013 54.840 -0.883 0.000 0.801 108 L CB 0.632 42.058 42.059 -1.056 0.000 1.191 108 L HN -0.286 nan 8.230 nan 0.000 0.459 109 P HA 0.066 nan 4.420 nan 0.000 0.269 109 P C -1.199 176.228 177.300 0.212 0.000 1.215 109 P CA 0.103 63.181 63.100 -0.037 0.000 0.780 109 P CB 0.271 31.916 31.700 -0.091 0.000 0.898 110 F N -0.475 119.587 119.950 0.185 0.000 2.540 110 F HA 0.525 5.052 4.527 0.000 0.000 0.317 110 F C 0.343 176.243 175.800 0.167 0.000 1.104 110 F CA -1.023 57.133 58.000 0.259 0.000 0.913 110 F CB 1.317 40.517 39.000 0.334 0.000 1.170 110 F HN 0.216 nan 8.300 nan 0.000 0.450 111 D N 1.361 121.890 120.400 0.215 0.000 2.433 111 D HA 0.396 5.036 4.640 -0.000 0.000 0.211 111 D C -0.174 176.204 176.300 0.131 0.000 1.114 111 D CA 0.135 54.161 54.000 0.043 0.000 0.837 111 D CB 0.764 41.508 40.800 -0.093 0.000 0.984 111 D HN 0.710 nan 8.370 nan 0.000 0.505 112 A N 0.486 123.481 122.820 0.293 0.000 2.455 112 A HA 0.666 4.986 4.320 -0.000 0.000 0.300 112 A C -1.194 176.555 177.584 0.276 0.000 1.040 112 A CA -0.753 51.430 52.037 0.243 0.000 0.697 112 A CB 1.407 20.494 19.000 0.144 0.000 1.265 112 A HN 0.151 nan 8.150 nan 0.000 0.407 113 I N 2.159 122.861 120.570 0.219 0.000 2.436 113 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 113 I C -1.245 174.809 176.117 -0.106 0.000 1.010 113 I CA -0.613 60.703 61.300 0.026 0.000 1.098 113 I CB 2.200 40.262 38.000 0.103 0.000 1.266 113 I HN 0.520 nan 8.210 nan 0.000 0.434 114 D N 5.981 126.156 120.400 -0.375 0.000 2.350 114 D HA 0.520 5.160 4.640 -0.000 0.000 0.245 114 D C -1.038 174.775 176.300 -0.811 0.000 1.036 114 D CA -0.171 53.619 54.000 -0.350 0.000 0.848 114 D CB 2.146 42.849 40.800 -0.161 0.000 1.307 114 D HN 0.112 nan 8.370 nan 0.000 0.469 115 F N 0.867 120.719 119.950 -0.163 0.000 2.445 115 F HA 0.303 4.830 4.527 -0.000 0.000 0.348 115 F C 0.381 176.068 175.800 -0.189 0.000 1.125 115 F CA -0.812 57.078 58.000 -0.184 0.000 0.983 115 F CB 1.826 40.713 39.000 -0.189 0.000 1.198 115 F HN 0.017 nan 8.300 nan 0.000 0.436 116 Q N 2.166 121.941 119.800 -0.042 0.000 2.333 116 Q HA 0.250 4.590 4.340 -0.000 0.000 0.267 116 Q C -1.210 174.781 176.000 -0.015 0.000 1.012 116 Q CA -0.919 54.845 55.803 -0.065 0.000 0.824 116 Q CB 1.799 30.522 28.738 -0.026 0.000 1.290 116 Q HN 0.594 nan 8.270 nan 0.000 0.449 117 D N 3.183 123.564 120.400 -0.032 0.000 2.441 117 D HA 0.144 4.784 4.640 -0.000 0.000 0.243 117 D C 0.559 176.902 176.300 0.072 0.000 1.257 117 D CA 0.357 54.348 54.000 -0.015 0.000 1.027 117 D CB 0.643 41.395 40.800 -0.078 0.000 1.084 117 D HN 0.637 nan 8.370 nan 0.000 0.514 118 A N 4.970 127.842 122.820 0.087 0.000 1.930 118 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 118 A C -0.292 177.432 177.584 0.234 0.000 1.175 118 A CA 0.640 52.770 52.037 0.156 0.000 0.627 118 A CB -1.017 18.027 19.000 0.074 0.000 0.815 118 A HN 0.516 nan 8.150 nan 0.000 0.443 119 P HA 0.096 nan 4.420 nan 0.000 0.223 119 P C 1.038 178.304 177.300 -0.056 0.000 1.151 119 P CA 1.408 64.564 63.100 0.093 0.000 0.787 119 P CB -0.097 31.619 31.700 0.025 0.000 0.788 120 G N -0.592 108.046 108.800 -0.270 0.000 2.148 120 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 120 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 120 G C 0.769 175.408 174.900 -0.434 0.000 0.981 120 G CA 0.137 44.758 45.100 -0.799 0.000 0.670 120 G HN 0.297 nan 8.290 nan 0.000 0.528 121 N N 0.439 119.007 118.700 -0.220 0.000 2.230 121 N HA 0.324 5.064 4.740 -0.000 0.000 0.202 121 N C 1.761 177.204 175.510 -0.112 0.000 1.119 121 N CA 1.228 54.195 53.050 -0.140 0.000 0.851 121 N CB 0.346 38.785 38.487 -0.080 0.000 0.990 121 N HN 1.439 nan 8.380 nan 0.000 0.497 122 G N 0.874 109.598 108.800 -0.127 0.000 2.159 122 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.256 122 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.256 122 G C -0.365 174.473 174.900 -0.102 0.000 0.977 122 G CA -0.231 44.801 45.100 -0.114 0.000 0.652 122 G HN 0.265 nan 8.290 nan 0.000 0.531 123 D N 0.731 121.085 120.400 -0.078 0.000 2.525 123 D HA 0.141 4.781 4.640 -0.000 0.000 0.235 123 D C 1.219 177.457 176.300 -0.103 0.000 1.137 123 D CA 0.490 54.460 54.000 -0.051 0.000 0.868 123 D CB 0.523 41.316 40.800 -0.013 0.000 1.180 123 D HN 0.415 nan 8.370 nan 0.000 0.465 124 R N 1.661 122.076 120.500 -0.142 0.000 2.531 124 R HA 0.563 4.903 4.340 -0.000 0.000 0.273 124 R C -0.007 176.082 176.300 -0.351 0.000 1.070 124 R CA -0.402 55.456 56.100 -0.402 0.000 1.112 124 R CB 0.817 30.677 30.300 -0.733 0.000 1.049 124 R HN 0.388 nan 8.270 nan 0.000 0.508 125 I N 0.986 121.249 120.570 -0.512 0.000 2.569 125 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 125 I C -0.806 175.151 176.117 -0.267 0.000 1.088 125 I CA -0.632 60.566 61.300 -0.171 0.000 1.047 125 I CB 1.973 39.909 38.000 -0.106 0.000 1.237 125 I HN 0.356 nan 8.210 nan 0.000 0.421 126 W N 6.937 128.202 121.300 -0.057 0.000 2.538 126 W HA 0.659 5.319 4.660 -0.000 0.000 0.322 126 W C -0.906 175.689 176.519 0.127 0.000 1.028 126 W CA -0.613 56.744 57.345 0.020 0.000 1.228 126 W CB 2.155 31.608 29.460 -0.012 0.000 1.356 126 W HN 0.219 nan 8.180 nan 0.000 0.452 127 I N 3.243 123.998 120.570 0.308 0.000 2.545 127 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 127 I C -0.259 176.078 176.117 0.366 0.000 1.040 127 I CA -0.747 60.706 61.300 0.255 0.000 1.068 127 I CB 2.181 40.116 38.000 -0.109 0.000 1.251 127 I HN 0.201 nan 8.210 nan 0.000 0.424 128 K N 3.714 124.246 120.400 0.220 0.000 2.512 128 K HA 0.482 4.802 4.320 -0.000 0.000 0.263 128 K C -0.908 175.562 176.600 -0.216 0.000 0.966 128 K CA -1.028 55.281 56.287 0.036 0.000 0.851 128 K CB 1.660 34.134 32.500 -0.044 0.000 1.395 128 K HN 0.555 nan 8.250 nan 0.000 0.440 129 N N 1.149 119.609 118.700 -0.399 0.000 2.708 129 N HA -0.200 4.540 4.740 -0.000 0.000 0.255 129 N C -1.299 174.075 175.510 -0.226 0.000 1.046 129 N CA 0.453 53.342 53.050 -0.268 0.000 0.715 129 N CB -1.000 37.411 38.487 -0.127 0.000 0.895 129 N HN 0.404 nan 8.380 nan 0.000 0.545 130 L N 0.199 121.152 121.223 -0.449 0.000 2.264 130 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 130 L C -0.481 176.380 176.870 -0.016 0.000 1.044 130 L CA -0.490 54.256 54.840 -0.156 0.000 0.807 130 L CB 1.683 43.600 42.059 -0.237 0.000 1.192 130 L HN 0.005 nan 8.230 nan 0.000 0.425 131 V N 4.750 124.754 119.914 0.149 0.000 2.686 131 V HA 0.360 4.480 4.120 -0.000 0.000 0.306 131 V C -0.650 175.634 176.094 0.316 0.000 1.065 131 V CA -0.739 61.716 62.300 0.258 0.000 0.894 131 V CB 1.543 33.597 31.823 0.385 0.000 1.004 131 V HN 0.792 nan 8.190 nan 0.000 0.424 132 H N 2.452 121.593 119.070 0.118 0.000 2.473 132 H HA 0.611 5.167 4.556 -0.000 0.000 0.327 132 H C -0.694 174.696 175.328 0.104 0.000 1.105 132 H CA -0.022 56.038 56.048 0.021 0.000 1.280 132 H CB 1.923 31.368 29.762 -0.528 0.000 1.450 132 H HN 0.694 nan 8.280 nan 0.000 0.492 133 S N 2.202 117.615 115.700 -0.479 0.000 2.503 133 S HA 0.123 4.593 4.470 -0.000 0.000 0.301 133 S C 1.191 175.262 174.600 -0.882 0.000 1.087 133 S CA -0.170 57.547 58.200 -0.805 0.000 1.042 133 S CB 1.188 63.830 63.200 -0.929 0.000 1.043 133 S HN 0.834 nan 8.310 nan 0.000 0.489 134 T N 1.821 116.034 114.554 -0.569 0.000 3.023 134 T HA 0.214 4.564 4.350 -0.000 0.000 0.266 134 T C 1.101 175.694 174.700 -0.178 0.000 1.093 134 T CA 0.504 62.464 62.100 -0.233 0.000 1.129 134 T CB -0.553 68.271 68.868 -0.074 0.000 0.899 134 T HN 0.661 nan 8.240 nan 0.000 0.491 135 G N 1.532 110.169 108.800 -0.271 0.000 2.535 135 G HA2 0.474 4.434 3.960 -0.000 0.000 0.282 135 G HA3 0.474 4.434 3.960 -0.000 0.000 0.282 135 G C 0.057 174.928 174.900 -0.047 0.000 1.350 135 G CA -0.218 44.797 45.100 -0.142 0.000 1.039 135 G HN 0.594 nan 8.290 nan 0.000 0.509 136 S N -1.390 114.322 115.700 0.020 0.000 2.655 136 S HA 0.515 4.985 4.470 -0.000 0.000 0.265 136 S C 1.579 176.274 174.600 0.157 0.000 1.240 136 S CA 0.226 58.473 58.200 0.079 0.000 0.986 136 S CB 1.380 64.620 63.200 0.066 0.000 0.985 136 S HN 1.178 nan 8.310 nan 0.000 0.562 137 A N 0.560 123.467 122.820 0.145 0.000 1.898 137 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 137 A C 1.702 179.372 177.584 0.143 0.000 1.181 137 A CA 1.779 53.905 52.037 0.147 0.000 0.620 137 A CB -1.450 17.594 19.000 0.073 0.000 0.819 137 A HN 0.904 nan 8.150 nan 0.000 0.442 138 D N 0.215 120.676 120.400 0.102 0.000 2.116 138 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 138 D C 0.742 177.107 176.300 0.108 0.000 0.998 138 D CA 1.592 55.643 54.000 0.086 0.000 0.836 138 D CB -0.101 40.736 40.800 0.062 0.000 0.951 138 D HN 0.384 nan 8.370 nan 0.000 0.449 139 D N -0.890 119.581 120.400 0.117 0.000 2.328 139 D HA -0.021 4.619 4.640 -0.000 0.000 0.226 139 D C -0.062 176.339 176.300 0.168 0.000 1.066 139 D CA -0.136 53.928 54.000 0.107 0.000 0.861 139 D CB -0.295 40.541 40.800 0.060 0.000 0.912 139 D HN 0.170 nan 8.370 nan 0.000 0.521 140 F N 1.740 121.740 119.950 0.082 0.000 2.541 140 F HA 0.052 4.579 4.527 0.000 0.000 0.378 140 F C 0.168 176.041 175.800 0.121 0.000 1.068 140 F CA -0.289 57.805 58.000 0.156 0.000 1.199 140 F CB 0.571 39.641 39.000 0.117 0.000 1.091 140 F HN -0.340 nan 8.300 nan 0.000 0.555 141 V N 6.011 125.992 119.914 0.112 0.000 2.318 141 V HA 0.082 4.202 4.120 -0.000 0.000 0.271 141 V C -0.275 175.752 176.094 -0.112 0.000 1.030 141 V CA -0.937 61.367 62.300 0.005 0.000 0.844 141 V CB 0.976 32.748 31.823 -0.087 0.000 1.015 141 V HN 0.540 nan 8.190 nan 0.000 0.460 142 D N 7.532 128.016 120.400 0.140 0.000 2.389 142 D HA 0.136 4.776 4.640 -0.000 0.000 0.263 142 D C -1.007 175.266 176.300 -0.045 0.000 1.255 142 D CA -1.327 52.779 54.000 0.178 0.000 0.914 142 D CB 1.621 42.511 40.800 0.149 0.000 1.116 142 D HN 0.298 nan 8.370 nan 0.000 0.502 143 P HA -0.020 nan 4.420 nan 0.000 0.220 143 P C 0.577 177.842 177.300 -0.057 0.000 1.148 143 P CA 0.217 63.225 63.100 -0.153 0.000 0.803 143 P CB 0.244 31.829 31.700 -0.192 0.000 0.782 144 I N 0.000 120.563 120.570 -0.012 0.000 2.984 144 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 144 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 144 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 144 I HN 0.000 nan 8.210 nan 0.000 0.494