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 2esv_1_D DATA FIRST_RESID 4 DATA SEQUENCE KTTPSMDCAE GRAANLPcNH STISGNYVYW YRQIHSQGPQ YIIHGLKNNX DATA SEQUENCE ETNEMXXASL IITEDRKSST LILPHATLRD TAVYYcIVVR SSNTGXXXKL DATA SEQUENCE IFGQGTTLQV KPDIQNPDPA VYQLRDSKSS DKSVcLFTDF DSQTNVSQSK DATA SEQUENCE DSDVYITDKC VLDMRSMDFK SNSAVAWSNK SDFAcANAFN NSIIPEDTFF DATA SEQUENCE PS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.616 176.600 0.027 0.000 0.988 4 K CA 0.000 56.301 56.287 0.024 0.000 0.838 4 K CB 0.000 32.510 32.500 0.016 0.000 1.064 5 T N -0.728 113.854 114.554 0.046 0.000 0.554 5 T HA -0.204 4.146 4.350 -0.000 0.000 0.772 5 T C -0.268 174.445 174.700 0.022 0.000 0.992 5 T CA 0.965 63.091 62.100 0.043 0.000 4.069 5 T CB -1.770 67.112 68.868 0.022 0.000 2.298 5 T HN 0.824 nan 8.240 nan 0.000 0.397 6 T N 0.656 115.218 114.554 0.012 0.000 2.932 6 T HA 0.872 5.222 4.350 -0.000 0.000 0.289 6 T C -2.238 172.474 174.700 0.020 0.000 1.039 6 T CA -1.241 60.869 62.100 0.016 0.000 1.024 6 T CB 2.768 71.644 68.868 0.013 0.000 1.090 6 T HN 0.466 nan 8.240 nan 0.000 0.496 7 P HA 0.250 nan 4.420 nan 0.000 0.328 7 P C -0.164 177.161 177.300 0.042 0.000 1.148 7 P CA -0.104 63.023 63.100 0.045 0.000 1.138 7 P CB 0.819 32.543 31.700 0.041 0.000 1.381 8 S N -0.232 115.490 115.700 0.037 0.000 2.588 8 S HA 0.813 5.283 4.470 -0.000 0.000 0.275 8 S C -0.924 173.691 174.600 0.025 0.000 1.130 8 S CA -0.679 57.542 58.200 0.034 0.000 0.855 8 S CB 2.202 65.423 63.200 0.034 0.000 1.116 8 S HN -0.039 nan 8.310 nan 0.000 0.472 9 M N 2.081 121.692 119.600 0.019 0.000 2.274 9 M HA 0.406 4.886 4.480 -0.000 0.000 0.272 9 M C -2.395 173.904 176.300 -0.002 0.000 1.053 9 M CA -0.244 55.057 55.300 0.001 0.000 0.978 9 M CB 1.702 34.291 32.600 -0.019 0.000 1.836 9 M HN 0.749 nan 8.290 nan 0.000 0.484 10 D N 2.909 123.307 120.400 -0.003 0.000 2.225 10 D HA 0.564 5.204 4.640 -0.000 0.000 0.249 10 D C -1.147 175.143 176.300 -0.018 0.000 1.052 10 D CA -0.030 53.968 54.000 -0.002 0.000 0.909 10 D CB 2.013 42.816 40.800 0.006 0.000 1.186 10 D HN 0.676 nan 8.370 nan 0.000 0.431 11 C N 1.236 120.525 119.300 -0.019 0.000 2.985 11 C HA 0.686 5.146 4.460 -0.000 0.000 0.332 11 C C -0.748 174.228 174.990 -0.024 0.000 1.164 11 C CA -0.455 58.544 59.018 -0.031 0.000 1.347 11 C CB 0.646 28.354 27.740 -0.052 0.000 1.764 11 C HN 0.704 nan 8.230 nan 0.000 0.489 12 A N 3.766 126.572 122.820 -0.025 0.000 2.354 12 A HA 0.605 4.925 4.320 -0.000 0.000 0.269 12 A C 0.066 177.639 177.584 -0.018 0.000 1.109 12 A CA -0.244 51.780 52.037 -0.021 0.000 0.800 12 A CB 0.281 19.270 19.000 -0.019 0.000 1.045 12 A HN 0.957 nan 8.150 nan 0.000 0.489 13 E N 1.220 121.411 120.200 -0.016 0.000 2.390 13 E HA 0.458 4.808 4.350 -0.000 0.000 0.261 13 E C 0.939 177.542 176.600 0.005 0.000 1.076 13 E CA -0.136 56.260 56.400 -0.007 0.000 0.905 13 E CB 0.424 30.117 29.700 -0.012 0.000 0.984 13 E HN 1.561 nan 8.360 nan 0.000 0.427 14 G N 2.187 111.004 108.800 0.028 0.000 2.417 14 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.233 14 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.233 14 G C 0.444 175.408 174.900 0.108 0.000 1.103 14 G CA 0.234 45.371 45.100 0.063 0.000 0.647 14 G HN 0.523 nan 8.290 nan 0.000 0.512 15 R N 1.055 121.578 120.500 0.039 0.000 2.580 15 R HA 0.662 5.002 4.340 -0.000 0.000 0.267 15 R C 0.644 176.915 176.300 -0.048 0.000 1.125 15 R CA 0.114 56.216 56.100 0.004 0.000 1.188 15 R CB 0.598 30.888 30.300 -0.016 0.000 1.155 15 R HN 0.596 nan 8.270 nan 0.000 0.586 16 A N 0.550 123.311 122.820 -0.098 0.000 2.340 16 A HA 0.562 4.882 4.320 -0.000 0.000 0.268 16 A C -0.491 177.018 177.584 -0.125 0.000 1.100 16 A CA -0.354 51.597 52.037 -0.144 0.000 0.803 16 A CB 0.829 19.724 19.000 -0.175 0.000 1.043 16 A HN 0.708 nan 8.150 nan 0.000 0.488 17 A N 2.556 125.285 122.820 -0.152 0.000 2.318 17 A HA 0.640 4.960 4.320 -0.000 0.000 0.324 17 A C -0.634 176.832 177.584 -0.198 0.000 1.170 17 A CA -0.834 51.103 52.037 -0.168 0.000 0.810 17 A CB 0.531 19.410 19.000 -0.201 0.000 1.198 17 A HN 0.751 nan 8.150 nan 0.000 0.484 18 N N 2.895 121.494 118.700 -0.168 0.000 2.518 18 N HA 0.385 5.125 4.740 -0.000 0.000 0.254 18 N C -1.361 174.056 175.510 -0.155 0.000 0.979 18 N CA -0.111 52.838 53.050 -0.168 0.000 0.930 18 N CB 1.532 39.948 38.487 -0.119 0.000 1.152 18 N HN 0.550 nan 8.380 nan 0.000 0.505 19 L N 3.587 124.680 121.223 -0.217 0.000 2.265 19 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 19 L C -2.059 174.816 176.870 0.009 0.000 1.033 19 L CA -1.649 53.113 54.840 -0.130 0.000 0.814 19 L CB 1.429 43.349 42.059 -0.231 0.000 1.203 19 L HN 0.202 nan 8.230 nan 0.000 0.423 20 P HA 0.285 nan 4.420 nan 0.000 0.281 20 P C -1.186 176.280 177.300 0.277 0.000 1.264 20 P CA -0.699 62.489 63.100 0.147 0.000 0.824 20 P CB 2.043 33.779 31.700 0.061 0.000 1.092 21 c N 2.213 120.946 118.600 0.222 0.000 2.811 21 c HA 0.444 5.014 4.570 -0.000 0.000 0.352 21 c C -1.060 172.975 174.090 -0.092 0.000 1.098 21 c CA -0.443 55.962 56.329 0.127 0.000 1.295 21 c CB 0.330 42.959 42.510 0.198 0.000 1.758 21 c HN 0.549 nan 8.230 nan 0.000 0.488 22 N N 2.443 121.064 118.700 -0.131 0.000 2.362 22 N HA 0.532 5.272 4.740 -0.000 0.000 0.298 22 N C -1.389 173.994 175.510 -0.212 0.000 1.048 22 N CA -0.086 52.806 53.050 -0.264 0.000 0.858 22 N CB 1.337 39.750 38.487 -0.123 0.000 1.218 22 N HN 0.937 nan 8.380 nan 0.000 0.488 23 H N -1.509 117.567 119.070 0.010 0.000 2.600 23 H HA 0.151 4.707 4.556 -0.000 0.000 0.224 23 H C 0.501 175.830 175.328 0.002 0.000 1.413 23 H CA -0.763 55.285 56.048 0.000 0.000 1.401 23 H CB -0.329 29.430 29.762 -0.006 0.000 1.772 23 H HN 0.359 nan 8.280 nan 0.000 0.528 24 S N -0.505 115.230 115.700 0.058 0.000 2.515 24 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 24 S C 1.086 175.719 174.600 0.056 0.000 0.987 24 S CA 1.061 59.290 58.200 0.048 0.000 0.936 24 S CB -0.312 62.895 63.200 0.011 0.000 0.766 24 S HN 0.510 nan 8.310 nan 0.000 0.528 25 T N 1.692 116.282 114.554 0.061 0.000 3.100 25 T HA 0.328 4.678 4.350 -0.000 0.000 0.253 25 T C 0.678 175.401 174.700 0.039 0.000 1.118 25 T CA -0.317 61.808 62.100 0.041 0.000 1.058 25 T CB -0.406 68.481 68.868 0.032 0.000 0.953 25 T HN 0.457 nan 8.240 nan 0.000 0.515 26 I N 3.547 124.153 120.570 0.059 0.000 2.919 26 I HA -0.065 4.104 4.170 -0.000 0.000 0.303 26 I C 0.545 176.661 176.117 -0.003 0.000 1.221 26 I CA 0.222 61.533 61.300 0.018 0.000 1.444 26 I CB 0.433 38.432 38.000 -0.001 0.000 1.331 26 I HN 0.260 nan 8.210 nan 0.000 0.572 27 S N 4.605 120.292 115.700 -0.023 0.000 2.718 27 S HA 0.472 4.941 4.470 -0.000 0.000 0.300 27 S C 0.962 175.527 174.600 -0.059 0.000 1.117 27 S CA -0.309 57.876 58.200 -0.026 0.000 1.002 27 S CB 1.556 64.749 63.200 -0.013 0.000 1.092 27 S HN 0.790 nan 8.310 nan 0.000 0.542 28 G N 0.507 109.274 108.800 -0.054 0.000 2.586 28 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.215 28 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.215 28 G C 0.382 175.210 174.900 -0.120 0.000 1.128 28 G CA 0.401 45.452 45.100 -0.083 0.000 0.774 28 G HN 0.888 nan 8.290 nan 0.000 0.543 29 N N -0.944 117.705 118.700 -0.085 0.000 2.976 29 N HA 0.405 5.145 4.740 -0.000 0.000 0.255 29 N C -1.611 173.884 175.510 -0.025 0.000 1.312 29 N CA -1.193 51.824 53.050 -0.056 0.000 0.897 29 N CB 0.209 38.721 38.487 0.043 0.000 1.184 29 N HN 0.153 nan 8.380 nan 0.000 0.497 30 Y N -0.770 119.546 120.300 0.027 0.000 2.521 30 Y HA 0.317 4.867 4.550 -0.000 0.000 0.328 30 Y C -0.803 175.031 175.900 -0.111 0.000 1.151 30 Y CA -1.090 56.975 58.100 -0.058 0.000 1.054 30 Y CB 1.899 40.322 38.460 -0.062 0.000 1.338 30 Y HN 0.024 nan 8.280 nan 0.000 0.453 31 V N 4.264 124.128 119.914 -0.082 0.000 2.385 31 V HA 0.294 4.414 4.120 -0.000 0.000 0.269 31 V C -0.892 175.180 176.094 -0.035 0.000 1.043 31 V CA -0.575 61.681 62.300 -0.072 0.000 0.906 31 V CB -0.273 31.504 31.823 -0.078 0.000 0.995 31 V HN 0.568 nan 8.190 nan 0.000 0.467 32 Y N 2.908 123.280 120.300 0.119 0.000 2.487 32 Y HA 0.612 5.162 4.550 -0.000 0.000 0.337 32 Y C -0.477 175.468 175.900 0.074 0.000 1.076 32 Y CA -0.749 57.483 58.100 0.220 0.000 1.115 32 Y CB 1.914 40.537 38.460 0.272 0.000 1.235 32 Y HN 0.580 nan 8.280 nan 0.000 0.468 33 W N 2.174 123.620 121.300 0.242 0.000 2.619 33 W HA 0.541 5.201 4.660 -0.000 0.000 0.327 33 W C -1.508 175.066 176.519 0.092 0.000 1.027 33 W CA -0.810 56.650 57.345 0.193 0.000 1.233 33 W CB 0.944 30.462 29.460 0.097 0.000 1.370 33 W HN 0.340 nan 8.180 nan 0.000 0.453 34 Y N 2.031 122.529 120.300 0.330 0.000 2.587 34 Y HA 0.688 5.238 4.550 -0.000 0.000 0.337 34 Y C 0.412 176.505 175.900 0.322 0.000 1.065 34 Y CA -1.533 56.745 58.100 0.297 0.000 1.126 34 Y CB 1.947 40.598 38.460 0.319 0.000 1.279 34 Y HN 0.395 nan 8.280 nan 0.000 0.489 35 R N 0.902 121.590 120.500 0.313 0.000 2.808 35 R HA 0.633 4.973 4.340 -0.000 0.000 0.272 35 R C -1.822 174.548 176.300 0.116 0.000 0.995 35 R CA -1.107 55.004 56.100 0.019 0.000 0.917 35 R CB 2.147 32.088 30.300 -0.599 0.000 1.217 35 R HN 0.696 nan 8.270 nan 0.000 0.471 36 Q N 2.941 122.766 119.800 0.042 0.000 2.310 36 Q HA 0.390 4.730 4.340 -0.000 0.000 0.270 36 Q C -1.362 174.604 176.000 -0.057 0.000 1.025 36 Q CA -0.718 55.123 55.803 0.064 0.000 0.772 36 Q CB 1.674 30.523 28.738 0.185 0.000 1.253 36 Q HN 0.688 nan 8.270 nan 0.000 0.450 37 I N 5.579 126.110 120.570 -0.065 0.000 2.342 37 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 37 I C 0.445 176.523 176.117 -0.065 0.000 1.010 37 I CA -0.463 60.749 61.300 -0.145 0.000 1.308 37 I CB 0.469 38.394 38.000 -0.126 0.000 1.400 37 I HN 0.835 nan 8.210 nan 0.000 0.488 38 H N 3.244 122.327 119.070 0.021 0.000 1.452 38 H HA -0.253 4.303 4.556 -0.000 0.000 0.090 38 H C 0.981 176.322 175.328 0.022 0.000 1.001 38 H CA 1.367 57.429 56.048 0.025 0.000 1.901 38 H CB -1.025 28.752 29.762 0.024 0.000 2.257 38 H HN 0.633 nan 8.280 nan 0.000 0.961 39 S N 2.691 118.501 115.700 0.182 0.000 2.575 39 S HA 0.083 4.553 4.470 -0.000 0.000 0.237 39 S C 0.812 175.446 174.600 0.057 0.000 0.975 39 S CA -0.066 58.184 58.200 0.083 0.000 0.960 39 S CB 0.306 63.539 63.200 0.055 0.000 0.822 39 S HN 0.423 nan 8.310 nan 0.000 0.472 40 Q N 0.982 120.827 119.800 0.075 0.000 2.221 40 Q HA 0.562 4.901 4.340 -0.000 0.000 0.242 40 Q C 0.398 176.421 176.000 0.039 0.000 0.940 40 Q CA -0.776 55.059 55.803 0.053 0.000 0.896 40 Q CB 0.330 29.108 28.738 0.068 0.000 1.226 40 Q HN 0.170 nan 8.270 nan 0.000 0.463 41 G N 2.396 111.216 108.800 0.034 0.000 2.187 41 G HA2 0.109 4.069 3.960 -0.000 0.000 0.239 41 G HA3 0.109 4.069 3.960 -0.000 0.000 0.239 41 G C -2.179 172.763 174.900 0.071 0.000 1.200 41 G CA -0.621 44.501 45.100 0.036 0.000 0.888 41 G HN 0.494 nan 8.290 nan 0.000 0.482 42 P HA 0.050 nan 4.420 nan 0.000 0.267 42 P C -0.257 177.222 177.300 0.298 0.000 1.201 42 P CA 0.246 63.462 63.100 0.193 0.000 0.775 42 P CB 0.581 32.385 31.700 0.173 0.000 0.854 43 Q N 2.240 122.247 119.800 0.345 0.000 2.290 43 Q HA 0.222 4.562 4.340 -0.000 0.000 0.269 43 Q C -1.310 174.775 176.000 0.142 0.000 1.016 43 Q CA -0.944 55.007 55.803 0.247 0.000 0.754 43 Q CB 0.772 29.584 28.738 0.123 0.000 1.247 43 Q HN 0.412 nan 8.270 nan 0.000 0.451 44 Y N 4.920 125.123 120.300 -0.162 0.000 2.810 44 Y HA -0.091 4.459 4.550 -0.000 0.000 0.332 44 Y C -0.018 175.741 175.900 -0.235 0.000 1.243 44 Y CA 1.142 58.857 58.100 -0.642 0.000 1.537 44 Y CB 0.449 38.649 38.460 -0.434 0.000 1.265 44 Y HN 0.727 nan 8.280 nan 0.000 0.572 45 I N 5.316 125.376 120.570 -0.850 0.000 3.393 45 I HA 0.257 4.426 4.170 -0.000 0.000 0.250 45 I C -0.138 175.566 176.117 -0.688 0.000 1.122 45 I CA 0.027 61.042 61.300 -0.474 0.000 1.484 45 I CB 0.496 38.412 38.000 -0.140 0.000 1.468 45 I HN 0.577 nan 8.210 nan 0.000 0.461 46 I N -0.689 119.433 120.570 -0.746 0.000 3.021 46 I HA 0.275 4.445 4.170 -0.000 0.000 0.305 46 I C -1.903 174.206 176.117 -0.014 0.000 1.434 46 I CA -0.619 60.490 61.300 -0.318 0.000 0.969 46 I CB 2.429 40.367 38.000 -0.103 0.000 1.328 46 I HN 0.212 nan 8.210 nan 0.000 0.486 47 H N 3.053 122.144 119.070 0.035 0.000 3.016 47 H HA 0.863 5.419 4.556 -0.000 0.000 0.362 47 H C -1.587 173.740 175.328 -0.003 0.000 1.233 47 H CA -0.570 55.469 56.048 -0.014 0.000 1.124 47 H CB 1.813 31.440 29.762 -0.224 0.000 1.850 47 H HN 0.812 nan 8.280 nan 0.000 0.549 48 G N 0.288 108.986 108.800 -0.171 0.000 2.660 48 G HA2 0.406 4.366 3.960 -0.000 0.000 0.290 48 G HA3 0.406 4.366 3.960 -0.000 0.000 0.290 48 G C -0.994 173.878 174.900 -0.047 0.000 1.432 48 G CA -0.300 44.709 45.100 -0.152 0.000 0.807 48 G HN 0.598 nan 8.290 nan 0.000 0.485 49 L N -0.415 120.769 121.223 -0.066 0.000 2.630 49 L HA 0.482 4.822 4.340 -0.000 0.000 0.180 49 L C 2.314 179.092 176.870 -0.154 0.000 1.221 49 L CA 1.660 56.372 54.840 -0.213 0.000 0.853 49 L CB -0.113 41.771 42.059 -0.292 0.000 1.172 49 L HN 0.711 nan 8.230 nan 0.000 0.508 50 K N -1.269 119.074 120.400 -0.095 0.000 2.493 50 K HA 0.256 4.576 4.320 -0.000 0.000 0.201 50 K C -0.092 176.489 176.600 -0.031 0.000 1.355 50 K CA 0.079 56.330 56.287 -0.061 0.000 0.953 50 K CB -0.127 32.335 32.500 -0.062 0.000 1.316 50 K HN 0.384 nan 8.250 nan 0.000 0.522 51 N N 1.443 120.124 118.700 -0.030 0.000 2.476 51 N HA 0.143 4.883 4.740 -0.000 0.000 0.276 51 N C -0.370 175.127 175.510 -0.023 0.000 1.204 51 N CA -0.696 52.341 53.050 -0.022 0.000 0.974 51 N CB 0.144 38.619 38.487 -0.020 0.000 1.204 51 N HN -0.064 nan 8.380 nan 0.000 0.543 55 T N 2.254 116.790 114.554 -0.030 0.000 2.916 55 T HA 0.584 4.934 4.350 -0.000 0.000 0.298 55 T C -0.987 173.710 174.700 -0.005 0.000 1.031 55 T CA -0.904 61.180 62.100 -0.027 0.000 0.993 55 T CB 0.942 69.793 68.868 -0.028 0.000 1.045 55 T HN 0.576 nan 8.240 nan 0.000 0.454 56 N N 0.564 119.263 118.700 -0.000 0.000 3.283 56 N HA 0.400 5.140 4.740 -0.000 0.000 0.338 56 N C 0.443 175.962 175.510 0.016 0.000 1.517 56 N CA -0.934 52.130 53.050 0.023 0.000 0.733 56 N CB 0.619 39.141 38.487 0.058 0.000 1.797 56 N HN 0.452 nan 8.380 nan 0.000 0.637 57 E N -0.821 119.397 120.200 0.029 0.000 2.358 57 E HA 0.108 4.458 4.350 -0.000 0.000 0.195 57 E C 0.315 176.929 176.600 0.023 0.000 1.010 57 E CA 0.520 56.936 56.400 0.026 0.000 0.856 57 E CB 0.067 29.787 29.700 0.032 0.000 0.795 57 E HN 0.429 nan 8.360 nan 0.000 0.504 62 S N -0.965 114.653 115.700 -0.136 0.000 2.600 62 S HA 0.813 5.283 4.470 -0.000 0.000 0.300 62 S C -1.393 173.105 174.600 -0.171 0.000 1.087 62 S CA -0.429 57.696 58.200 -0.126 0.000 0.965 62 S CB 1.570 64.704 63.200 -0.109 0.000 1.089 62 S HN 1.265 nan 8.310 nan 0.000 0.496 63 L N 2.812 123.961 121.223 -0.123 0.000 2.385 63 L HA 0.666 5.006 4.340 -0.000 0.000 0.273 63 L C -1.758 175.078 176.870 -0.057 0.000 0.990 63 L CA -0.435 54.340 54.840 -0.108 0.000 0.821 63 L CB 1.403 43.433 42.059 -0.047 0.000 1.279 63 L HN 0.491 nan 8.230 nan 0.000 0.412 64 I N 6.457 127.005 120.570 -0.038 0.000 2.410 64 I HA 0.426 4.596 4.170 -0.000 0.000 0.286 64 I C -0.469 175.672 176.117 0.040 0.000 1.009 64 I CA -0.348 60.945 61.300 -0.011 0.000 1.111 64 I CB 1.468 39.450 38.000 -0.030 0.000 1.262 64 I HN 0.518 nan 8.210 nan 0.000 0.443 65 I N 5.334 125.929 120.570 0.043 0.000 2.406 65 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 65 I C 0.813 176.958 176.117 0.047 0.000 0.999 65 I CA -0.571 60.775 61.300 0.076 0.000 1.124 65 I CB 2.270 40.311 38.000 0.069 0.000 1.289 65 I HN 0.615 nan 8.210 nan 0.000 0.441 66 T N 0.560 115.146 114.554 0.054 0.000 2.856 66 T HA 0.043 4.393 4.350 -0.000 0.000 0.306 66 T C 0.976 175.690 174.700 0.024 0.000 1.062 66 T CA -0.309 61.809 62.100 0.029 0.000 1.083 66 T CB 1.351 70.232 68.868 0.022 0.000 0.984 66 T HN 0.660 nan 8.240 nan 0.000 0.542 67 E N 0.977 121.184 120.200 0.011 0.000 2.118 67 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 67 E C 1.551 178.155 176.600 0.008 0.000 0.992 67 E CA 2.073 58.476 56.400 0.005 0.000 0.804 67 E CB -0.626 29.074 29.700 0.000 0.000 0.741 67 E HN 0.947 nan 8.360 nan 0.000 0.458 68 D N -1.073 119.334 120.400 0.012 0.000 2.348 68 D HA -0.104 4.536 4.640 -0.000 0.000 0.216 68 D C 0.553 176.872 176.300 0.031 0.000 0.970 68 D CA 0.504 54.514 54.000 0.015 0.000 0.889 68 D CB 0.087 40.894 40.800 0.013 0.000 0.912 68 D HN 0.035 nan 8.370 nan 0.000 0.524 69 R N -1.089 119.440 120.500 0.049 0.000 3.922 69 R HA -0.211 4.129 4.340 -0.000 0.000 0.447 69 R C 0.653 177.072 176.300 0.199 0.000 1.035 69 R CA 1.211 57.368 56.100 0.094 0.000 1.289 69 R CB -1.888 28.433 30.300 0.035 0.000 1.906 69 R HN 0.375 nan 8.270 nan 0.000 0.540 70 K N 1.084 121.550 120.400 0.109 0.000 2.418 70 K HA 0.017 4.337 4.320 -0.000 0.000 0.195 70 K C 0.754 177.246 176.600 -0.181 0.000 1.035 70 K CA 1.012 57.336 56.287 0.062 0.000 1.003 70 K CB 0.299 32.806 32.500 0.011 0.000 0.793 70 K HN 0.396 nan 8.250 nan 0.000 0.494 71 S N -1.375 114.223 115.700 -0.170 0.000 2.596 71 S HA 0.550 5.020 4.470 -0.000 0.000 0.270 71 S C -0.818 173.758 174.600 -0.041 0.000 1.155 71 S CA -0.962 57.027 58.200 -0.353 0.000 0.827 71 S CB 2.333 65.435 63.200 -0.165 0.000 1.130 71 S HN -0.105 nan 8.310 nan 0.000 0.467 72 S N 0.184 115.915 115.700 0.052 0.000 2.599 72 S HA 0.883 5.353 4.470 -0.000 0.000 0.287 72 S C -1.297 173.440 174.600 0.228 0.000 1.105 72 S CA -0.709 57.657 58.200 0.277 0.000 0.899 72 S CB 2.045 65.599 63.200 0.590 0.000 1.100 72 S HN 0.877 nan 8.310 nan 0.000 0.482 73 T N 2.164 116.799 114.554 0.135 0.000 2.937 73 T HA 0.420 4.769 4.350 -0.000 0.000 0.297 73 T C -1.168 173.369 174.700 -0.271 0.000 0.991 73 T CA -0.432 61.650 62.100 -0.030 0.000 0.990 73 T CB 1.190 70.021 68.868 -0.063 0.000 0.991 73 T HN 0.360 nan 8.240 nan 0.000 0.440 74 L N 4.427 125.241 121.223 -0.682 0.000 2.290 74 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 74 L C -0.890 175.673 176.870 -0.511 0.000 1.078 74 L CA -0.230 54.067 54.840 -0.906 0.000 0.815 74 L CB 0.146 41.224 42.059 -1.636 0.000 1.162 74 L HN 0.624 nan 8.230 nan 0.000 0.435 75 I N 6.424 126.773 120.570 -0.367 0.000 2.355 75 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 75 I C -0.735 175.239 176.117 -0.238 0.000 0.999 75 I CA -0.434 60.706 61.300 -0.266 0.000 1.163 75 I CB 1.201 39.083 38.000 -0.196 0.000 1.316 75 I HN 0.436 nan 8.210 nan 0.000 0.454 76 L N 8.909 129.994 121.223 -0.231 0.000 2.257 76 L HA 0.345 4.685 4.340 -0.000 0.000 0.290 76 L C -1.284 175.487 176.870 -0.166 0.000 1.044 76 L CA -1.434 53.304 54.840 -0.170 0.000 0.810 76 L CB 0.941 42.905 42.059 -0.158 0.000 1.193 76 L HN 0.387 nan 8.230 nan 0.000 0.425 77 P HA -0.161 nan 4.420 nan 0.000 0.214 77 P C 0.106 177.129 177.300 -0.461 0.000 1.163 77 P CA 1.455 64.392 63.100 -0.271 0.000 0.883 77 P CB 0.281 31.886 31.700 -0.159 0.000 0.788 78 H N -0.927 118.119 119.070 -0.041 0.000 2.917 78 H HA 0.479 5.035 4.556 -0.000 0.000 0.279 78 H C -0.347 174.963 175.328 -0.030 0.000 1.211 78 H CA -1.076 54.951 56.048 -0.034 0.000 1.534 78 H CB 1.005 30.752 29.762 -0.025 0.000 1.581 78 H HN 0.107 nan 8.280 nan 0.000 0.510 79 A N 2.993 125.836 122.820 0.039 0.000 2.520 79 A HA 0.349 4.669 4.320 -0.000 0.000 0.245 79 A C 0.962 178.564 177.584 0.031 0.000 1.072 79 A CA 0.270 52.316 52.037 0.015 0.000 0.761 79 A CB 0.048 19.033 19.000 -0.025 0.000 1.004 79 A HN 0.687 nan 8.150 nan 0.000 0.499 80 T N -0.041 114.532 114.554 0.031 0.000 2.841 80 T HA 0.560 4.910 4.350 -0.000 0.000 0.276 80 T C 1.018 175.732 174.700 0.023 0.000 1.003 80 T CA -0.689 61.426 62.100 0.025 0.000 0.995 80 T CB 0.557 69.441 68.868 0.027 0.000 1.260 80 T HN 0.307 nan 8.240 nan 0.000 0.581 81 L N -0.225 121.009 121.223 0.018 0.000 2.217 81 L HA 0.063 4.403 4.340 -0.000 0.000 0.211 81 L C 3.017 179.902 176.870 0.026 0.000 1.107 81 L CA 0.862 55.713 54.840 0.019 0.000 0.783 81 L CB -0.511 41.556 42.059 0.014 0.000 0.919 81 L HN 0.624 nan 8.230 nan 0.000 0.442 82 R N -0.013 120.505 120.500 0.029 0.000 2.152 82 R HA -0.133 4.206 4.340 -0.000 0.000 0.232 82 R C 1.325 177.646 176.300 0.035 0.000 1.117 82 R CA 1.084 57.201 56.100 0.029 0.000 0.981 82 R CB -0.235 30.085 30.300 0.034 0.000 0.870 82 R HN 0.293 nan 8.270 nan 0.000 0.451 83 D N 0.077 120.514 120.400 0.061 0.000 2.363 83 D HA -0.028 4.612 4.640 -0.000 0.000 0.226 83 D C -0.105 176.300 176.300 0.175 0.000 1.020 83 D CA 0.704 54.781 54.000 0.128 0.000 0.892 83 D CB 0.123 40.992 40.800 0.115 0.000 0.900 83 D HN 0.045 nan 8.370 nan 0.000 0.531 84 T N 1.397 115.999 114.554 0.080 0.000 2.751 84 T HA 0.450 4.800 4.350 -0.000 0.000 0.290 84 T C 0.158 174.858 174.700 0.001 0.000 0.919 84 T CA -0.034 62.104 62.100 0.064 0.000 1.136 84 T CB 0.722 69.597 68.868 0.012 0.000 0.875 84 T HN 0.103 nan 8.240 nan 0.000 0.532 85 A N 3.344 126.209 122.820 0.075 0.000 2.540 85 A HA 0.662 4.982 4.320 -0.000 0.000 0.291 85 A C -0.956 176.611 177.584 -0.029 0.000 1.083 85 A CA -0.817 51.163 52.037 -0.095 0.000 0.650 85 A CB 0.857 19.656 19.000 -0.334 0.000 1.292 85 A HN 0.530 nan 8.150 nan 0.000 0.435 86 V N 0.654 120.477 119.914 -0.152 0.000 2.498 86 V HA 0.374 4.494 4.120 -0.000 0.000 0.279 86 V C -0.998 174.854 176.094 -0.402 0.000 1.048 86 V CA 0.203 62.370 62.300 -0.221 0.000 0.967 86 V CB 0.295 31.920 31.823 -0.330 0.000 0.988 86 V HN 0.644 nan 8.190 nan 0.000 0.473 87 Y N 3.814 123.965 120.300 -0.249 0.000 2.328 87 Y HA 0.535 5.085 4.550 -0.000 0.000 0.333 87 Y C -0.404 175.470 175.900 -0.043 0.000 0.958 87 Y CA -0.529 57.566 58.100 -0.008 0.000 1.167 87 Y CB 1.334 39.910 38.460 0.194 0.000 1.151 87 Y HN 0.548 nan 8.280 nan 0.000 0.470 88 Y N 2.212 122.728 120.300 0.359 0.000 2.328 88 Y HA 0.397 4.947 4.550 -0.000 0.000 0.337 88 Y C 0.043 175.890 175.900 -0.088 0.000 1.008 88 Y CA -0.867 57.336 58.100 0.170 0.000 1.129 88 Y CB 1.257 39.861 38.460 0.240 0.000 1.185 88 Y HN 0.560 nan 8.280 nan 0.000 0.476 89 c N 7.067 125.481 118.600 -0.310 0.000 2.239 89 c HA 0.736 5.306 4.570 -0.000 0.000 0.325 89 c C -0.464 173.412 174.090 -0.357 0.000 1.231 89 c CA -0.744 55.060 56.329 -0.875 0.000 1.652 89 c CB -1.966 39.719 42.510 -1.375 0.000 2.284 89 c HN 0.767 nan 8.230 nan 0.000 0.499 90 I N 6.544 126.963 120.570 -0.252 0.000 2.436 90 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 90 I C -0.311 175.798 176.117 -0.012 0.000 1.010 90 I CA -0.580 60.636 61.300 -0.141 0.000 1.098 90 I CB 1.862 39.714 38.000 -0.247 0.000 1.266 90 I HN 0.249 nan 8.210 nan 0.000 0.434 91 V N 7.155 127.058 119.914 -0.019 0.000 2.432 91 V HA 0.367 4.487 4.120 -0.000 0.000 0.275 91 V C -0.103 176.040 176.094 0.082 0.000 1.043 91 V CA -0.434 61.889 62.300 0.038 0.000 0.925 91 V CB 1.834 33.633 31.823 -0.040 0.000 0.985 91 V HN 0.425 nan 8.190 nan 0.000 0.466 92 V N 6.052 126.104 119.914 0.229 0.000 2.443 92 V HA 0.443 4.563 4.120 -0.000 0.000 0.293 92 V C 0.183 176.420 176.094 0.239 0.000 1.021 92 V CA -0.857 61.547 62.300 0.173 0.000 0.848 92 V CB 1.611 33.480 31.823 0.078 0.000 0.998 92 V HN 0.879 nan 8.190 nan 0.000 0.424 93 R N 2.911 123.490 120.500 0.132 0.000 2.537 93 R HA 0.247 4.587 4.340 -0.000 0.000 0.280 93 R C 0.472 176.865 176.300 0.156 0.000 1.058 93 R CA -0.010 56.172 56.100 0.137 0.000 1.057 93 R CB 0.584 30.925 30.300 0.068 0.000 0.973 93 R HN 0.733 nan 8.270 nan 0.000 0.438 94 S N 2.123 117.949 115.700 0.210 0.000 2.784 94 S HA -0.008 4.462 4.470 -0.000 0.000 0.322 94 S C -0.596 174.049 174.600 0.076 0.000 1.234 94 S CA 0.714 59.007 58.200 0.154 0.000 1.064 94 S CB -0.024 63.282 63.200 0.177 0.000 0.787 94 S HN 0.704 nan 8.310 nan 0.000 0.506 95 S N 3.437 119.160 115.700 0.040 0.000 2.643 95 S HA 0.431 4.901 4.470 -0.000 0.000 0.270 95 S C -0.010 174.587 174.600 -0.004 0.000 1.166 95 S CA -1.040 57.168 58.200 0.014 0.000 0.815 95 S CB 0.956 64.157 63.200 0.003 0.000 1.139 95 S HN 0.515 nan 8.310 nan 0.000 0.472 96 N N 0.171 118.866 118.700 -0.009 0.000 2.398 96 N HA 0.144 4.884 4.740 -0.000 0.000 0.188 96 N C 0.371 175.864 175.510 -0.027 0.000 1.122 96 N CA 0.677 53.718 53.050 -0.016 0.000 0.866 96 N CB 0.206 38.687 38.487 -0.011 0.000 0.970 96 N HN 0.691 nan 8.380 nan 0.000 0.462 97 T N -1.226 113.307 114.554 -0.035 0.000 3.019 97 T HA 0.260 4.610 4.350 -0.000 0.000 0.247 97 T C 0.791 175.448 174.700 -0.073 0.000 0.992 97 T CA 0.494 62.566 62.100 -0.048 0.000 1.036 97 T CB 0.841 69.683 68.868 -0.043 0.000 1.063 97 T HN 0.365 nan 8.240 nan 0.000 0.476 103 L N 4.888 125.941 121.223 -0.283 0.000 2.275 103 L HA 0.510 4.850 4.340 -0.000 0.000 0.288 103 L C -0.052 176.588 176.870 -0.384 0.000 1.046 103 L CA -0.953 53.607 54.840 -0.466 0.000 0.805 103 L CB 1.206 42.787 42.059 -0.797 0.000 1.193 103 L HN 0.497 nan 8.230 nan 0.000 0.426 104 I N 3.560 123.909 120.570 -0.367 0.000 2.337 104 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 104 I C -0.583 175.365 176.117 -0.282 0.000 1.041 104 I CA -0.288 60.883 61.300 -0.215 0.000 1.199 104 I CB 0.525 38.454 38.000 -0.118 0.000 1.370 104 I HN 0.365 nan 8.210 nan 0.000 0.470 105 F N 4.662 124.483 119.950 -0.215 0.000 2.466 105 F HA 0.328 4.855 4.527 -0.000 0.000 0.363 105 F C 1.390 177.126 175.800 -0.107 0.000 1.109 105 F CA -0.015 57.809 58.000 -0.292 0.000 1.161 105 F CB 0.559 39.213 39.000 -0.577 0.000 1.117 105 F HN 0.449 nan 8.300 nan 0.000 0.539 106 G N 2.089 110.981 108.800 0.155 0.000 2.485 106 G HA2 0.016 3.976 3.960 -0.000 0.000 0.260 106 G HA3 0.016 3.976 3.960 -0.000 0.000 0.260 106 G C 0.695 175.774 174.900 0.299 0.000 1.459 106 G CA -0.323 44.883 45.100 0.176 0.000 1.060 106 G HN 0.633 nan 8.290 nan 0.000 0.546 107 Q N -1.128 118.803 119.800 0.219 0.000 2.172 107 Q HA 0.236 4.576 4.340 -0.000 0.000 0.200 107 Q C 1.364 177.487 176.000 0.205 0.000 0.964 107 Q CA 1.029 56.956 55.803 0.207 0.000 0.855 107 Q CB -0.440 28.368 28.738 0.118 0.000 0.918 107 Q HN 1.183 nan 8.270 nan 0.000 0.444 108 G N -0.151 108.755 108.800 0.177 0.000 2.877 108 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.279 108 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.279 108 G C -0.654 174.252 174.900 0.010 0.000 1.431 108 G CA -0.149 44.961 45.100 0.017 0.000 0.883 108 G HN 0.266 nan 8.290 nan 0.000 0.547 109 T N 1.423 116.002 114.554 0.042 0.000 2.749 109 T HA 0.565 4.914 4.350 -0.000 0.000 0.287 109 T C 0.547 175.292 174.700 0.076 0.000 0.970 109 T CA 0.248 62.396 62.100 0.079 0.000 0.980 109 T CB 1.115 70.059 68.868 0.125 0.000 0.924 109 T HN 0.761 nan 8.240 nan 0.000 0.456 110 T N 5.187 119.771 114.554 0.050 0.000 2.738 110 T HA 0.237 4.587 4.350 -0.000 0.000 0.294 110 T C 0.107 174.852 174.700 0.075 0.000 0.914 110 T CA -0.427 61.708 62.100 0.057 0.000 1.052 110 T CB -0.023 68.869 68.868 0.040 0.000 0.897 110 T HN 0.340 nan 8.240 nan 0.000 0.522 111 L N 4.216 125.515 121.223 0.127 0.000 2.261 111 L HA 0.356 4.696 4.340 -0.000 0.000 0.289 111 L C -0.163 176.750 176.870 0.071 0.000 1.059 111 L CA -0.521 54.367 54.840 0.079 0.000 0.816 111 L CB 1.078 43.169 42.059 0.054 0.000 1.191 111 L HN 0.595 nan 8.230 nan 0.000 0.431 112 Q N 3.003 122.826 119.800 0.038 0.000 2.360 112 Q HA 0.270 4.609 4.340 -0.000 0.000 0.254 112 Q C -0.666 175.344 176.000 0.017 0.000 0.975 112 Q CA -0.188 55.636 55.803 0.034 0.000 0.912 112 Q CB 1.720 30.480 28.738 0.036 0.000 1.212 112 Q HN 0.454 nan 8.270 nan 0.000 0.452 113 V N 4.807 124.732 119.914 0.018 0.000 2.356 113 V HA 0.146 4.265 4.120 -0.000 0.000 0.258 113 V C 0.148 176.243 176.094 0.001 0.000 1.065 113 V CA -0.420 61.883 62.300 0.004 0.000 0.935 113 V CB 0.155 31.983 31.823 0.008 0.000 1.061 113 V HN 0.600 nan 8.190 nan 0.000 0.484 114 K N 7.509 127.907 120.400 -0.004 0.000 2.339 114 K HA 0.277 4.597 4.320 -0.000 0.000 0.286 114 K C -2.171 174.413 176.600 -0.027 0.000 1.050 114 K CA -1.266 55.015 56.287 -0.010 0.000 0.956 114 K CB 0.905 33.402 32.500 -0.005 0.000 0.990 114 K HN 0.416 nan 8.250 nan 0.000 0.475 115 P HA -0.041 nan 4.420 nan 0.000 0.275 115 P C -0.180 177.073 177.300 -0.078 0.000 1.266 115 P CA -0.190 62.870 63.100 -0.066 0.000 0.793 115 P CB 0.580 32.222 31.700 -0.095 0.000 1.074 116 D N 0.800 121.145 120.400 -0.091 0.000 2.075 116 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 116 D C 0.674 176.908 176.300 -0.109 0.000 0.985 116 D CA 0.881 54.828 54.000 -0.087 0.000 0.834 116 D CB -0.868 39.881 40.800 -0.084 0.000 0.987 116 D HN 0.287 nan 8.370 nan 0.000 0.452 117 I N 1.001 121.470 120.570 -0.168 0.000 6.526 117 I HA -0.181 3.989 4.170 -0.000 0.000 0.126 117 I C 0.822 176.852 176.117 -0.146 0.000 1.826 117 I CA 0.011 61.190 61.300 -0.201 0.000 2.038 117 I CB -2.073 35.821 38.000 -0.176 0.000 3.502 117 I HN 0.217 nan 8.210 nan 0.000 0.169 118 Q N 1.781 121.490 119.800 -0.151 0.000 2.172 118 Q HA 0.025 4.365 4.340 -0.000 0.000 0.200 118 Q C 0.614 176.582 176.000 -0.054 0.000 0.964 118 Q CA 1.459 57.212 55.803 -0.083 0.000 0.855 118 Q CB 0.215 28.918 28.738 -0.060 0.000 0.918 118 Q HN 0.701 nan 8.270 nan 0.000 0.444 119 N N 1.308 119.964 118.700 -0.073 0.000 2.976 119 N HA 0.273 5.013 4.740 -0.000 0.000 0.255 119 N C -2.610 172.891 175.510 -0.015 0.000 1.312 119 N CA -1.246 51.808 53.050 0.007 0.000 0.897 119 N CB 1.148 39.724 38.487 0.147 0.000 1.184 119 N HN 0.011 nan 8.380 nan 0.000 0.497 120 P HA 0.243 nan 4.420 nan 0.000 0.276 120 P C -0.274 177.032 177.300 0.011 0.000 1.230 120 P CA 0.094 63.179 63.100 -0.025 0.000 0.776 120 P CB 1.021 32.714 31.700 -0.012 0.000 0.888 121 D N 2.231 122.643 120.400 0.019 0.000 3.407 121 D HA 0.146 4.786 4.640 -0.000 0.000 0.291 121 D C -2.636 173.698 176.300 0.057 0.000 1.309 121 D CA -1.478 52.547 54.000 0.042 0.000 0.747 121 D CB 0.363 41.197 40.800 0.056 0.000 1.343 121 D HN 0.143 nan 8.370 nan 0.000 0.631 122 P HA 0.361 nan 4.420 nan 0.000 0.263 122 P C -0.760 176.582 177.300 0.069 0.000 1.195 122 P CA 0.025 63.171 63.100 0.077 0.000 0.762 122 P CB 1.182 32.971 31.700 0.149 0.000 0.799 123 A N 3.091 125.912 122.820 0.001 0.000 2.604 123 A HA 0.573 4.892 4.320 -0.000 0.000 0.295 123 A C -1.388 175.962 177.584 -0.390 0.000 1.067 123 A CA -0.574 51.310 52.037 -0.256 0.000 0.683 123 A CB 1.522 20.349 19.000 -0.288 0.000 1.281 123 A HN 0.240 nan 8.150 nan 0.000 0.407 124 V N 2.253 121.729 119.914 -0.730 0.000 2.376 124 V HA 0.464 4.584 4.120 -0.000 0.000 0.287 124 V C -1.315 174.524 176.094 -0.426 0.000 1.015 124 V CA -0.322 61.715 62.300 -0.439 0.000 0.834 124 V CB 0.466 32.072 31.823 -0.362 0.000 1.001 124 V HN 0.728 nan 8.190 nan 0.000 0.428 125 Y N 2.172 122.528 120.300 0.093 0.000 2.419 125 Y HA 0.562 5.112 4.550 -0.000 0.000 0.328 125 Y C 0.400 176.378 175.900 0.129 0.000 1.162 125 Y CA -0.738 57.419 58.100 0.095 0.000 1.174 125 Y CB 1.323 39.849 38.460 0.111 0.000 1.228 125 Y HN 0.526 nan 8.280 nan 0.000 0.473 126 Q N 1.853 121.818 119.800 0.275 0.000 2.256 126 Q HA 0.598 4.938 4.340 -0.000 0.000 0.257 126 Q C -1.977 174.132 176.000 0.181 0.000 0.936 126 Q CA -0.813 55.114 55.803 0.206 0.000 0.903 126 Q CB 0.987 29.813 28.738 0.146 0.000 1.263 126 Q HN 0.632 nan 8.270 nan 0.000 0.440 127 L N 3.518 124.840 121.223 0.166 0.000 2.362 127 L HA 0.552 4.892 4.340 -0.000 0.000 0.275 127 L C -0.428 176.501 176.870 0.098 0.000 0.998 127 L CA -0.356 54.556 54.840 0.119 0.000 0.820 127 L CB 1.842 43.971 42.059 0.116 0.000 1.270 127 L HN 0.565 nan 8.230 nan 0.000 0.415 128 R N 0.653 121.195 120.500 0.070 0.000 2.668 128 R HA 0.369 4.709 4.340 -0.000 0.000 0.279 128 R C -0.951 175.371 176.300 0.036 0.000 0.976 128 R CA -1.159 54.976 56.100 0.058 0.000 0.978 128 R CB 1.624 31.956 30.300 0.053 0.000 1.133 128 R HN 0.502 nan 8.270 nan 0.000 0.484 129 D N 0.206 120.624 120.400 0.029 0.000 2.400 129 D HA -0.015 4.625 4.640 -0.000 0.000 0.238 129 D C 0.369 176.674 176.300 0.009 0.000 1.157 129 D CA 0.436 54.443 54.000 0.011 0.000 0.889 129 D CB 0.954 41.758 40.800 0.007 0.000 1.199 129 D HN 0.344 nan 8.370 nan 0.000 0.436 130 S N 1.885 117.585 115.700 0.000 0.000 2.607 130 S HA -0.003 4.467 4.470 -0.000 0.000 0.224 130 S C 1.220 175.821 174.600 0.001 0.000 0.969 130 S CA 0.417 58.617 58.200 0.000 0.000 0.927 130 S CB 0.373 63.569 63.200 -0.005 0.000 0.772 130 S HN 0.398 nan 8.310 nan 0.000 0.533 131 K N 0.371 120.771 120.400 0.001 0.000 2.758 131 K HA 0.411 4.731 4.320 -0.000 0.000 0.247 131 K C 0.089 176.694 176.600 0.007 0.000 1.155 131 K CA 0.203 56.492 56.287 0.002 0.000 1.011 131 K CB 0.347 32.846 32.500 -0.002 0.000 1.633 131 K HN 0.025 nan 8.250 nan 0.000 0.438 132 S N -1.405 114.301 115.700 0.010 0.000 2.636 132 S HA 0.245 4.714 4.470 -0.000 0.000 0.266 132 S C -0.409 174.203 174.600 0.020 0.000 1.147 132 S CA -0.283 57.926 58.200 0.015 0.000 0.815 132 S CB 1.526 64.734 63.200 0.012 0.000 1.119 132 S HN 0.462 nan 8.310 nan 0.000 0.470 133 S N 0.808 116.523 115.700 0.024 0.000 4.159 133 S HA -0.295 4.175 4.470 -0.000 0.000 0.538 133 S C 1.123 175.746 174.600 0.040 0.000 1.851 133 S CA 2.245 60.463 58.200 0.030 0.000 4.234 133 S CB -1.837 61.378 63.200 0.025 0.000 0.389 133 S HN 0.895 nan 8.310 nan 0.000 0.454 134 D N 2.739 123.162 120.400 0.038 0.000 2.327 134 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 134 D C 1.424 177.763 176.300 0.065 0.000 1.036 134 D CA 1.889 55.919 54.000 0.050 0.000 0.897 134 D CB -0.452 40.368 40.800 0.034 0.000 1.117 134 D HN 0.736 nan 8.370 nan 0.000 0.471 135 K N -1.632 118.799 120.400 0.051 0.000 2.086 135 K HA -0.263 4.057 4.320 -0.000 0.000 0.169 135 K C 0.002 176.665 176.600 0.105 0.000 1.526 135 K CA 1.282 57.607 56.287 0.064 0.000 0.602 135 K CB -1.446 31.093 32.500 0.065 0.000 0.605 135 K HN 0.298 nan 8.250 nan 0.000 0.921 136 S N -0.971 114.812 115.700 0.138 0.000 3.530 136 S HA -0.055 4.414 4.470 -0.000 0.000 0.472 136 S C -0.547 174.216 174.600 0.273 0.000 0.818 136 S CA 0.451 58.780 58.200 0.215 0.000 1.367 136 S CB -0.824 62.527 63.200 0.251 0.000 0.912 136 S HN 0.467 nan 8.310 nan 0.000 0.672 137 V N 2.731 122.795 119.914 0.249 0.000 2.588 137 V HA 0.436 4.555 4.120 -0.000 0.000 0.304 137 V C 0.437 176.725 176.094 0.323 0.000 1.042 137 V CA -0.745 61.737 62.300 0.303 0.000 0.877 137 V CB 2.086 34.014 31.823 0.176 0.000 0.996 137 V HN 0.876 nan 8.190 nan 0.000 0.425 138 c N 5.798 124.645 118.600 0.411 0.000 2.319 138 c HA 0.657 5.227 4.570 -0.000 0.000 0.335 138 c C -0.042 174.349 174.090 0.502 0.000 1.274 138 c CA -0.659 55.915 56.329 0.408 0.000 1.806 138 c CB 0.716 43.448 42.510 0.371 0.000 2.329 138 c HN 0.705 nan 8.230 nan 0.000 0.524 139 L N 4.516 126.009 121.223 0.450 0.000 2.316 139 L HA 0.556 4.896 4.340 -0.000 0.000 0.280 139 L C -0.851 176.257 176.870 0.396 0.000 1.006 139 L CA -0.151 54.946 54.840 0.428 0.000 0.836 139 L CB 0.286 42.556 42.059 0.351 0.000 1.221 139 L HN 0.613 nan 8.230 nan 0.000 0.418 140 F N 4.821 124.832 119.950 0.102 0.000 2.390 140 F HA 0.640 5.167 4.527 -0.000 0.000 0.361 140 F C 0.086 175.988 175.800 0.170 0.000 1.124 140 F CA -0.094 57.799 58.000 -0.178 0.000 1.149 140 F CB 0.769 39.188 39.000 -0.968 0.000 1.160 140 F HN 0.592 nan 8.300 nan 0.000 0.501 141 T N 3.567 118.103 114.554 -0.030 0.000 2.883 141 T HA 0.403 4.753 4.350 -0.000 0.000 0.296 141 T C -0.836 173.737 174.700 -0.212 0.000 1.117 141 T CA -0.393 61.641 62.100 -0.111 0.000 1.006 141 T CB 1.046 69.963 68.868 0.080 0.000 1.191 141 T HN 0.531 nan 8.240 nan 0.000 0.508 142 D N 0.270 120.454 120.400 -0.361 0.000 2.981 142 D HA -0.127 4.513 4.640 -0.000 0.000 0.223 142 D C -0.300 175.845 176.300 -0.258 0.000 1.151 142 D CA 1.318 55.168 54.000 -0.251 0.000 0.827 142 D CB -2.106 38.689 40.800 -0.009 0.000 1.101 142 D HN 0.491 nan 8.370 nan 0.000 0.426 143 F N 0.052 119.813 119.950 -0.315 0.000 2.403 143 F HA 0.571 5.098 4.527 -0.000 0.000 0.326 143 F C 0.893 176.591 175.800 -0.171 0.000 1.081 143 F CA -1.533 56.311 58.000 -0.260 0.000 1.041 143 F CB 0.625 39.379 39.000 -0.409 0.000 1.234 143 F HN -0.255 nan 8.300 nan 0.000 0.503 144 D N -0.339 120.110 120.400 0.082 0.000 2.371 144 D HA 0.145 4.785 4.640 -0.000 0.000 0.242 144 D C 0.464 176.830 176.300 0.110 0.000 1.218 144 D CA -0.665 53.350 54.000 0.025 0.000 0.945 144 D CB 0.546 41.361 40.800 0.025 0.000 1.137 144 D HN 0.520 nan 8.370 nan 0.000 0.464 145 S N -0.959 114.766 115.700 0.040 0.000 2.607 145 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 145 S C 1.439 176.088 174.600 0.083 0.000 0.969 145 S CA 0.058 58.298 58.200 0.067 0.000 0.927 145 S CB -0.346 62.862 63.200 0.013 0.000 0.772 145 S HN 0.557 nan 8.310 nan 0.000 0.533 146 Q N 1.624 121.473 119.800 0.083 0.000 2.083 146 Q HA -0.056 4.283 4.340 -0.000 0.000 0.198 146 Q C 0.002 176.051 176.000 0.081 0.000 0.969 146 Q CA 0.938 56.782 55.803 0.069 0.000 0.838 146 Q CB -0.293 28.479 28.738 0.057 0.000 0.900 146 Q HN 0.312 nan 8.270 nan 0.000 0.436 147 T N 2.843 117.465 114.554 0.113 0.000 2.902 147 T HA 0.112 4.462 4.350 -0.000 0.000 0.301 147 T C -0.273 174.453 174.700 0.043 0.000 1.012 147 T CA -0.131 62.004 62.100 0.059 0.000 1.151 147 T CB 0.265 69.128 68.868 -0.008 0.000 0.946 147 T HN 0.214 nan 8.240 nan 0.000 0.542 148 N N 2.547 121.257 118.700 0.017 0.000 2.446 148 N HA 0.299 5.039 4.740 -0.000 0.000 0.265 148 N C -0.808 174.712 175.510 0.017 0.000 0.975 148 N CA -0.432 52.638 53.050 0.034 0.000 0.928 148 N CB 1.814 40.325 38.487 0.041 0.000 1.160 148 N HN 0.273 nan 8.380 nan 0.000 0.495 149 V N 2.212 122.151 119.914 0.042 0.000 2.372 149 V HA 0.149 4.269 4.120 -0.000 0.000 0.261 149 V C 0.602 176.759 176.094 0.105 0.000 1.055 149 V CA -0.378 61.970 62.300 0.081 0.000 0.930 149 V CB 0.114 32.023 31.823 0.144 0.000 1.031 149 V HN 0.530 nan 8.190 nan 0.000 0.479 150 S N 4.603 120.355 115.700 0.086 0.000 2.592 150 S HA 0.306 4.776 4.470 -0.000 0.000 0.271 150 S C 0.150 174.795 174.600 0.075 0.000 1.326 150 S CA -0.761 57.480 58.200 0.068 0.000 1.024 150 S CB 0.772 63.996 63.200 0.041 0.000 0.921 150 S HN 0.712 nan 8.310 nan 0.000 0.527 151 Q N 1.537 121.366 119.800 0.049 0.000 2.417 151 Q HA 0.202 4.541 4.340 -0.000 0.000 0.241 151 Q C 0.462 176.454 176.000 -0.013 0.000 1.008 151 Q CA -0.179 55.638 55.803 0.022 0.000 0.901 151 Q CB 0.267 29.013 28.738 0.014 0.000 1.259 151 Q HN 0.819 nan 8.270 nan 0.000 0.489 152 S N 0.161 115.826 115.700 -0.059 0.000 2.585 152 S HA 0.174 4.644 4.470 -0.000 0.000 0.273 152 S C 0.680 175.229 174.600 -0.085 0.000 1.339 152 S CA -0.541 57.604 58.200 -0.092 0.000 1.028 152 S CB 1.170 64.271 63.200 -0.165 0.000 0.906 152 S HN 0.488 nan 8.310 nan 0.000 0.528 153 K N 0.097 120.452 120.400 -0.076 0.000 2.243 153 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 153 K C 0.139 176.685 176.600 -0.091 0.000 1.051 153 K CA 0.554 56.799 56.287 -0.069 0.000 0.970 153 K CB -0.076 32.393 32.500 -0.052 0.000 0.755 153 K HN 0.659 nan 8.250 nan 0.000 0.465 154 D N 0.284 120.614 120.400 -0.117 0.000 2.383 154 D HA 0.024 4.664 4.640 -0.000 0.000 0.252 154 D C 0.431 176.606 176.300 -0.210 0.000 1.166 154 D CA 0.129 54.040 54.000 -0.148 0.000 0.879 154 D CB 1.312 42.021 40.800 -0.153 0.000 1.164 154 D HN -0.040 nan 8.370 nan 0.000 0.462 155 S N 2.480 118.067 115.700 -0.188 0.000 2.453 155 S HA -0.087 4.382 4.470 -0.000 0.000 0.231 155 S C 0.643 175.037 174.600 -0.343 0.000 1.005 155 S CA 0.510 58.588 58.200 -0.203 0.000 0.949 155 S CB 0.231 63.356 63.200 -0.125 0.000 0.774 155 S HN 0.588 nan 8.310 nan 0.000 0.510 156 D N 1.129 121.292 120.400 -0.396 0.000 2.424 156 D HA 0.243 4.883 4.640 -0.000 0.000 0.220 156 D C -0.593 175.213 176.300 -0.822 0.000 1.150 156 D CA 0.170 53.847 54.000 -0.538 0.000 0.831 156 D CB 0.862 41.490 40.800 -0.287 0.000 0.981 156 D HN 0.182 nan 8.370 nan 0.000 0.500 157 V N 1.647 121.048 119.914 -0.855 0.000 2.409 157 V HA 0.238 4.358 4.120 -0.000 0.000 0.291 157 V C -0.913 174.592 176.094 -0.981 0.000 1.020 157 V CA -0.813 60.952 62.300 -0.892 0.000 0.848 157 V CB 1.160 32.675 31.823 -0.514 0.000 0.990 157 V HN -0.005 nan 8.190 nan 0.000 0.430 158 Y N 5.123 124.938 120.300 -0.807 0.000 2.335 158 Y HA 0.678 5.228 4.550 -0.000 0.000 0.339 158 Y C 0.191 175.662 175.900 -0.716 0.000 0.987 158 Y CA -0.850 56.686 58.100 -0.940 0.000 1.140 158 Y CB 1.117 38.523 38.460 -1.757 0.000 1.173 158 Y HN 0.422 nan 8.280 nan 0.000 0.486 159 I N 3.390 123.829 120.570 -0.219 0.000 2.466 159 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 159 I C -0.076 176.114 176.117 0.122 0.000 1.026 159 I CA -0.956 60.346 61.300 0.004 0.000 1.078 159 I CB 2.210 40.227 38.000 0.027 0.000 1.249 159 I HN 0.603 nan 8.210 nan 0.000 0.429 160 T N 0.442 115.152 114.554 0.260 0.000 2.904 160 T HA 0.269 4.619 4.350 -0.000 0.000 0.290 160 T C -0.020 174.822 174.700 0.237 0.000 1.018 160 T CA -0.812 61.446 62.100 0.263 0.000 1.075 160 T CB 1.089 70.150 68.868 0.322 0.000 0.986 160 T HN 0.324 nan 8.240 nan 0.000 0.523 161 D N 1.248 121.763 120.400 0.191 0.000 2.390 161 D HA 0.152 4.792 4.640 -0.000 0.000 0.236 161 D C 0.423 176.848 176.300 0.208 0.000 1.189 161 D CA 0.016 54.123 54.000 0.179 0.000 0.887 161 D CB 0.456 41.343 40.800 0.143 0.000 1.198 161 D HN 0.749 nan 8.370 nan 0.000 0.444 162 K N -0.179 120.349 120.400 0.214 0.000 2.339 162 K HA 0.388 4.708 4.320 -0.000 0.000 0.286 162 K C -0.276 176.421 176.600 0.162 0.000 1.050 162 K CA -0.715 55.718 56.287 0.243 0.000 0.956 162 K CB 0.426 33.126 32.500 0.335 0.000 0.990 162 K HN 0.486 nan 8.250 nan 0.000 0.475 163 C N 0.467 119.844 119.300 0.128 0.000 2.719 163 C HA 0.769 5.229 4.460 -0.000 0.000 0.327 163 C C -0.288 174.717 174.990 0.025 0.000 1.238 163 C CA -0.908 58.159 59.018 0.082 0.000 1.727 163 C CB 0.989 28.784 27.740 0.091 0.000 2.256 163 C HN 0.656 nan 8.230 nan 0.000 0.489 164 V N 2.670 122.592 119.914 0.013 0.000 2.483 164 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 164 V C -0.236 175.847 176.094 -0.017 0.000 1.035 164 V CA -0.549 61.730 62.300 -0.035 0.000 0.896 164 V CB 1.429 33.229 31.823 -0.038 0.000 0.986 164 V HN 0.863 nan 8.190 nan 0.000 0.447 165 L N 3.808 125.007 121.223 -0.039 0.000 2.287 165 L HA 0.565 4.904 4.340 -0.000 0.000 0.287 165 L C -0.718 176.157 176.870 0.009 0.000 1.022 165 L CA 0.144 54.987 54.840 0.005 0.000 0.814 165 L CB 1.408 43.485 42.059 0.030 0.000 1.217 165 L HN 0.720 nan 8.230 nan 0.000 0.420 166 D N 5.884 126.303 120.400 0.032 0.000 2.462 166 D HA 0.245 4.885 4.640 -0.000 0.000 0.249 166 D C -0.243 176.098 176.300 0.069 0.000 1.117 166 D CA -0.243 53.779 54.000 0.036 0.000 0.900 166 D CB 0.601 41.414 40.800 0.021 0.000 1.039 166 D HN 0.431 nan 8.370 nan 0.000 0.516 167 M N 3.671 123.349 119.600 0.129 0.000 2.725 167 M HA 0.194 4.674 4.480 -0.000 0.000 0.322 167 M C 1.695 178.053 176.300 0.096 0.000 1.393 167 M CA -0.328 55.044 55.300 0.121 0.000 1.452 167 M CB 1.049 33.748 32.600 0.167 0.000 1.242 167 M HN 0.198 nan 8.290 nan 0.000 0.487 168 R N 1.183 121.716 120.500 0.055 0.000 2.083 168 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 168 R C 2.061 178.383 176.300 0.035 0.000 1.137 168 R CA 2.343 58.467 56.100 0.039 0.000 0.951 168 R CB -0.079 30.236 30.300 0.025 0.000 0.851 168 R HN 0.712 nan 8.270 nan 0.000 0.434 169 S N -0.446 115.269 115.700 0.026 0.000 2.500 169 S HA -0.070 4.400 4.470 -0.000 0.000 0.239 169 S C 1.743 176.353 174.600 0.018 0.000 0.989 169 S CA 0.783 58.992 58.200 0.015 0.000 0.951 169 S CB 0.072 63.275 63.200 0.004 0.000 0.759 169 S HN 0.242 nan 8.310 nan 0.000 0.523 170 M N 0.869 120.491 119.600 0.037 0.000 2.465 170 M HA 0.207 4.687 4.480 -0.000 0.000 0.249 170 M C 0.457 176.811 176.300 0.090 0.000 1.130 170 M CA 0.435 55.762 55.300 0.046 0.000 1.067 170 M CB -1.166 31.453 32.600 0.032 0.000 1.394 170 M HN 0.286 nan 8.290 nan 0.000 0.483 171 D N 1.286 121.737 120.400 0.085 0.000 2.689 171 D HA -0.242 4.398 4.640 -0.000 0.000 0.237 171 D C -1.138 175.241 176.300 0.131 0.000 1.148 171 D CA 0.487 54.533 54.000 0.076 0.000 0.656 171 D CB -1.127 39.699 40.800 0.044 0.000 1.050 171 D HN 0.336 nan 8.370 nan 0.000 0.426 172 F N 0.400 120.333 119.950 -0.029 0.000 2.561 172 F HA 0.537 5.063 4.527 -0.000 0.000 0.313 172 F C -0.761 175.015 175.800 -0.041 0.000 1.126 172 F CA -0.696 57.283 58.000 -0.036 0.000 0.918 172 F CB 1.194 40.172 39.000 -0.036 0.000 1.199 172 F HN -0.183 nan 8.300 nan 0.000 0.444 173 K N 3.544 123.551 120.400 -0.655 0.000 2.385 173 K HA 0.769 5.089 4.320 -0.000 0.000 0.248 173 K C -1.351 174.777 176.600 -0.787 0.000 0.955 173 K CA -1.097 54.899 56.287 -0.486 0.000 0.816 173 K CB 2.305 34.647 32.500 -0.265 0.000 1.250 173 K HN 0.644 nan 8.250 nan 0.000 0.434 174 S N 0.874 116.321 115.700 -0.422 0.000 2.537 174 S HA 0.414 4.884 4.470 -0.000 0.000 0.270 174 S C -1.149 173.262 174.600 -0.315 0.000 1.142 174 S CA -1.115 56.857 58.200 -0.380 0.000 0.870 174 S CB 1.198 64.299 63.200 -0.166 0.000 1.112 174 S HN 0.502 nan 8.310 nan 0.000 0.466 175 N N 1.623 120.013 118.700 -0.518 0.000 2.509 175 N HA 0.694 5.434 4.740 -0.000 0.000 0.287 175 N C -0.536 174.584 175.510 -0.649 0.000 1.121 175 N CA -0.240 52.430 53.050 -0.635 0.000 0.977 175 N CB 1.716 39.565 38.487 -1.065 0.000 1.167 175 N HN 0.946 nan 8.380 nan 0.000 0.476 176 S N -0.981 114.575 115.700 -0.241 0.000 2.550 176 S HA 0.841 5.311 4.470 -0.000 0.000 0.270 176 S C -1.439 173.313 174.600 0.253 0.000 1.145 176 S CA -0.984 57.228 58.200 0.020 0.000 0.852 176 S CB 1.874 65.103 63.200 0.048 0.000 1.119 176 S HN 0.669 nan 8.310 nan 0.000 0.465 177 A N 1.452 124.487 122.820 0.358 0.000 2.422 177 A HA 0.788 5.108 4.320 -0.000 0.000 0.302 177 A C -1.118 176.770 177.584 0.506 0.000 1.041 177 A CA -0.775 51.511 52.037 0.415 0.000 0.708 177 A CB 1.668 20.943 19.000 0.458 0.000 1.257 177 A HN 1.116 nan 8.150 nan 0.000 0.414 178 V N 1.365 121.576 119.914 0.494 0.000 2.435 178 V HA 0.760 4.880 4.120 -0.000 0.000 0.290 178 V C 0.436 176.894 176.094 0.607 0.000 1.030 178 V CA -0.052 62.570 62.300 0.537 0.000 0.881 178 V CB 1.424 33.497 31.823 0.417 0.000 0.983 178 V HN 1.332 nan 8.190 nan 0.000 0.445 179 A N 4.990 128.160 122.820 0.584 0.000 2.365 179 A HA 0.987 5.306 4.320 -0.000 0.000 0.318 179 A C -1.205 176.710 177.584 0.552 0.000 1.091 179 A CA -0.591 51.671 52.037 0.374 0.000 0.763 179 A CB 1.329 20.285 19.000 -0.072 0.000 1.248 179 A HN 1.264 nan 8.150 nan 0.000 0.442 180 W N -0.015 121.322 121.300 0.062 0.000 3.025 180 W HA 0.711 5.371 4.660 -0.000 0.000 0.343 180 W C -0.050 176.226 176.519 -0.406 0.000 1.246 180 W CA -0.079 57.222 57.345 -0.074 0.000 1.178 180 W CB 1.145 30.645 29.460 0.066 0.000 1.463 180 W HN 0.816 nan 8.180 nan 0.000 0.578 181 S N 0.087 115.514 115.700 -0.454 0.000 2.462 181 S HA -0.022 4.448 4.470 -0.000 0.000 0.269 181 S C 0.771 175.264 174.600 -0.179 0.000 1.005 181 S CA 0.832 58.669 58.200 -0.605 0.000 1.260 181 S CB -0.823 61.641 63.200 -1.227 0.000 0.990 181 S HN 1.336 nan 8.310 nan 0.000 0.477 182 N N 1.203 119.883 118.700 -0.033 0.000 2.809 182 N HA -0.281 4.459 4.740 -0.000 0.000 0.244 182 N C -0.367 175.164 175.510 0.035 0.000 1.018 182 N CA 2.213 55.305 53.050 0.069 0.000 0.917 182 N CB -2.331 36.232 38.487 0.128 0.000 1.130 182 N HN 0.725 nan 8.380 nan 0.000 0.591 183 K N -0.717 119.668 120.400 -0.026 0.000 2.120 183 K HA 0.627 4.947 4.320 -0.000 0.000 0.245 183 K C 1.119 177.758 176.600 0.065 0.000 1.024 183 K CA -0.020 56.269 56.287 0.002 0.000 0.906 183 K CB 0.505 32.979 32.500 -0.043 0.000 1.051 183 K HN 0.030 nan 8.250 nan 0.000 0.491 184 S N 0.418 116.150 115.700 0.054 0.000 2.380 184 S HA -0.139 4.331 4.470 -0.000 0.000 0.217 184 S C -0.024 174.628 174.600 0.086 0.000 1.036 184 S CA 1.701 59.939 58.200 0.062 0.000 1.050 184 S CB -0.586 62.636 63.200 0.036 0.000 1.016 184 S HN 0.786 nan 8.310 nan 0.000 0.419 185 D N 0.914 121.356 120.400 0.070 0.000 2.801 185 D HA 0.282 4.922 4.640 -0.000 0.000 0.232 185 D C -0.901 175.468 176.300 0.115 0.000 1.128 185 D CA 0.136 54.172 54.000 0.060 0.000 1.003 185 D CB -0.529 40.285 40.800 0.024 0.000 1.110 185 D HN 0.206 nan 8.370 nan 0.000 0.477 186 F N 1.210 121.145 119.950 -0.026 0.000 2.513 186 F HA 0.562 5.089 4.527 -0.000 0.000 0.358 186 F C -0.479 175.313 175.800 -0.014 0.000 1.118 186 F CA -0.926 57.053 58.000 -0.035 0.000 1.037 186 F CB 0.558 39.536 39.000 -0.036 0.000 1.276 186 F HN 0.087 nan 8.300 nan 0.000 0.446 187 A N 3.534 126.055 122.820 -0.498 0.000 2.281 187 A HA 0.418 4.738 4.320 -0.000 0.000 0.329 187 A C 0.604 177.804 177.584 -0.640 0.000 1.122 187 A CA -0.577 51.205 52.037 -0.425 0.000 0.850 187 A CB 0.620 19.487 19.000 -0.223 0.000 1.207 187 A HN 0.947 nan 8.150 nan 0.000 0.495 188 c N 0.289 118.695 118.600 -0.322 0.000 2.491 188 c HA 0.182 4.752 4.570 -0.000 0.000 0.277 188 c C 2.707 176.800 174.090 0.004 0.000 1.455 188 c CA 0.864 57.101 56.329 -0.153 0.000 1.758 188 c CB -1.711 40.830 42.510 0.052 0.000 1.745 188 c HN 0.859 nan 8.230 nan 0.000 0.558 189 A N 1.250 123.998 122.820 -0.120 0.000 1.970 189 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 189 A C 1.707 179.150 177.584 -0.236 0.000 1.170 189 A CA 1.336 53.234 52.037 -0.231 0.000 0.645 189 A CB -0.228 18.578 19.000 -0.322 0.000 0.816 189 A HN 0.593 nan 8.150 nan 0.000 0.447 190 N N -0.459 118.099 118.700 -0.236 0.000 2.205 190 N HA 0.228 4.968 4.740 -0.000 0.000 0.201 190 N C 1.434 176.822 175.510 -0.202 0.000 1.128 190 N CA 0.775 53.707 53.050 -0.197 0.000 0.867 190 N CB 0.062 38.443 38.487 -0.177 0.000 0.996 190 N HN 0.376 nan 8.380 nan 0.000 0.503 191 A N 0.262 122.896 122.820 -0.311 0.000 1.940 191 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 191 A C 0.887 178.142 177.584 -0.548 0.000 1.176 191 A CA 1.109 52.883 52.037 -0.439 0.000 0.631 191 A CB -0.542 18.086 19.000 -0.619 0.000 0.814 191 A HN 0.218 nan 8.150 nan 0.000 0.446 192 F N -0.423 119.477 119.950 -0.083 0.000 2.772 192 F HA 0.230 4.757 4.527 -0.000 0.000 0.302 192 F C 1.228 176.947 175.800 -0.136 0.000 1.136 192 F CA -0.553 57.363 58.000 -0.140 0.000 1.322 192 F CB -0.015 38.786 39.000 -0.331 0.000 0.967 192 F HN 0.049 nan 8.300 nan 0.000 0.513 193 N N 0.545 119.237 118.700 -0.014 0.000 2.348 193 N HA -0.209 4.531 4.740 -0.000 0.000 0.185 193 N C 1.460 176.958 175.510 -0.021 0.000 1.019 193 N CA 1.037 54.068 53.050 -0.032 0.000 0.880 193 N CB -0.301 38.150 38.487 -0.060 0.000 0.965 193 N HN 0.435 nan 8.380 nan 0.000 0.437 194 N N -0.536 118.157 118.700 -0.012 0.000 2.398 194 N HA 0.061 4.800 4.740 -0.000 0.000 0.188 194 N C -0.706 174.809 175.510 0.009 0.000 1.122 194 N CA -0.064 52.981 53.050 -0.007 0.000 0.866 194 N CB 0.325 38.803 38.487 -0.015 0.000 0.970 194 N HN -0.010 nan 8.380 nan 0.000 0.462 195 S N 0.286 115.997 115.700 0.017 0.000 2.578 195 S HA 0.427 4.897 4.470 -0.000 0.000 0.301 195 S C -0.162 174.426 174.600 -0.021 0.000 1.091 195 S CA -0.647 57.556 58.200 0.006 0.000 1.032 195 S CB 1.922 65.129 63.200 0.010 0.000 1.064 195 S HN 0.096 nan 8.310 nan 0.000 0.508 196 I N 3.198 123.759 120.570 -0.016 0.000 2.311 196 I HA 0.220 4.389 4.170 -0.000 0.000 0.297 196 I C 0.140 176.245 176.117 -0.021 0.000 1.131 196 I CA -0.104 61.189 61.300 -0.012 0.000 1.289 196 I CB -0.536 37.466 38.000 0.003 0.000 1.446 196 I HN 0.506 nan 8.210 nan 0.000 0.524 197 I N 5.573 126.118 120.570 -0.042 0.000 2.440 197 I HA 0.558 4.727 4.170 -0.000 0.000 0.294 197 I C -2.084 174.064 176.117 0.051 0.000 0.995 197 I CA -2.199 59.080 61.300 -0.034 0.000 1.306 197 I CB 0.431 38.308 38.000 -0.205 0.000 1.407 197 I HN 0.250 nan 8.210 nan 0.000 0.501 198 P HA -0.004 nan 4.420 nan 0.000 0.267 198 P C -0.593 176.765 177.300 0.098 0.000 1.200 198 P CA -0.076 63.084 63.100 0.099 0.000 0.772 198 P CB 0.350 32.123 31.700 0.121 0.000 0.855 199 E N 1.161 121.408 120.200 0.078 0.000 2.437 199 E HA -0.083 4.267 4.350 -0.000 0.000 0.263 199 E C -0.462 176.196 176.600 0.097 0.000 1.030 199 E CA -0.251 56.197 56.400 0.080 0.000 0.934 199 E CB -0.303 29.432 29.700 0.058 0.000 0.943 199 E HN 0.339 nan 8.360 nan 0.000 0.444 200 D N 0.766 121.234 120.400 0.114 0.000 2.981 200 D HA -0.131 4.509 4.640 -0.000 0.000 0.223 200 D C -0.767 175.621 176.300 0.147 0.000 1.151 200 D CA 1.249 55.326 54.000 0.128 0.000 0.827 200 D CB -2.062 38.797 40.800 0.097 0.000 1.101 200 D HN 0.517 nan 8.370 nan 0.000 0.426 201 T N 1.096 115.742 114.554 0.155 0.000 2.817 201 T HA 0.130 4.480 4.350 -0.000 0.000 0.295 201 T C 0.349 175.061 174.700 0.020 0.000 0.958 201 T CA -0.351 61.802 62.100 0.088 0.000 1.157 201 T CB 0.100 69.005 68.868 0.062 0.000 0.898 201 T HN 0.089 nan 8.240 nan 0.000 0.536 202 F N 5.267 125.105 119.950 -0.186 0.000 2.533 202 F HA 0.370 4.897 4.527 -0.000 0.000 0.378 202 F C -0.836 174.717 175.800 -0.411 0.000 1.070 202 F CA -1.359 56.535 58.000 -0.176 0.000 1.172 202 F CB -0.272 38.658 39.000 -0.118 0.000 1.085 202 F HN 0.429 nan 8.300 nan 0.000 0.552 203 F N 7.502 127.090 119.950 -0.604 0.000 2.347 203 F HA 0.400 4.927 4.527 -0.000 0.000 0.366 203 F C -1.955 173.359 175.800 -0.809 0.000 1.107 203 F CA -2.126 55.509 58.000 -0.608 0.000 1.058 203 F CB 0.560 39.393 39.000 -0.279 0.000 1.236 203 F HN 0.394 nan 8.300 nan 0.000 0.456 204 P HA 0.141 nan 4.420 nan 0.000 0.271 204 P C -0.256 176.978 177.300 -0.109 0.000 1.216 204 P CA -0.255 62.593 63.100 -0.421 0.000 0.771 204 P CB 0.892 32.503 31.700 -0.148 0.000 0.864 205 S N 0.000 115.686 115.700 -0.024 0.000 2.498 205 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 205 S CA 0.000 58.207 58.200 0.012 0.000 1.107 205 S CB 0.000 63.217 63.200 0.028 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517