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 3ofl_1_B DATA FIRST_RESID 20 DATA SEQUENCE AVVNTDDYVT RTSIFYHAGS SRLLTVGDPY FRVPAGGGNK QDIPKVSAYQ DATA SEQUENCE YRVFRVQLPD PNKFGLPDTS IYNPETQRLV WACAGVEIGR GQPLGVGLSG DATA SEQUENCE HPFYNKLDDT ESSHAATSNV SEDVRDNVSV DYKQTQLCIL GCAPAIGEHW DATA SEQUENCE AKGTASKSRP LSQGDCPPLE LKNTVLEDGD MVDTGYGAMD FSTLQDTKCE DATA SEQUENCE VPLDICQSIC KYPDYLQMSA DPYGDSMFFC LRREQLFARH FWNRAGTMGD DATA SEQUENCE TVPQSLYIKG TGMRASPGSC VYSPSPSGSI VTSDSQLFNK PYWLHKAQGH DATA SEQUENCE NNGVCWHNQL FVTVVDTTRS TNLTICASTQ SPVPGQYDAT KFKQYSRHVE DATA SEQUENCE EYDLQFIFQL CTITLTADVM SYIQSMNSSI LEDWNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXNK DPYDKLKFWN VDLKEKFSLD LDQYPLGRKF DATA SEQUENCE LVQAG 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.642 177.584 0.097 0.000 1.274 20 A CA 0.000 52.067 52.037 0.051 0.000 0.836 20 A CB 0.000 19.033 19.000 0.055 0.000 0.831 21 V N 1.773 121.702 119.914 0.025 0.000 2.881 21 V HA 0.536 4.636 4.120 -0.032 0.000 0.303 21 V C 0.367 176.414 176.094 -0.078 0.000 1.070 21 V CA -0.172 62.146 62.300 0.031 0.000 1.074 21 V CB 1.427 33.160 31.823 -0.149 0.000 1.012 21 V HN 0.840 nan 8.190 nan 0.000 0.482 22 V N 2.168 122.109 119.914 0.045 0.000 2.962 22 V HA 0.396 4.497 4.120 -0.032 0.000 0.313 22 V C -0.005 176.069 176.094 -0.034 0.000 1.099 22 V CA -1.102 61.147 62.300 -0.084 0.000 0.971 22 V CB 2.035 33.835 31.823 -0.038 0.000 1.028 22 V HN 0.845 nan 8.190 nan 0.000 0.430 23 N N 2.060 120.756 118.700 -0.007 0.000 2.452 23 N HA -0.009 4.712 4.740 -0.032 0.000 0.266 23 N C 1.549 177.060 175.510 0.002 0.000 1.209 23 N CA 0.837 53.965 53.050 0.129 0.000 0.929 23 N CB 1.728 40.313 38.487 0.163 0.000 1.063 23 N HN 1.038 nan 8.380 nan 0.000 0.472 24 T N 0.429 114.953 114.554 -0.050 0.000 2.751 24 T HA -0.215 4.116 4.350 -0.032 0.000 0.268 24 T C 0.869 175.303 174.700 -0.443 0.000 1.045 24 T CA 1.355 63.183 62.100 -0.454 0.000 1.142 24 T CB -0.076 68.666 68.868 -0.209 0.000 0.851 24 T HN 0.459 nan 8.240 nan 0.000 0.474 25 D N 1.455 121.750 120.400 -0.175 0.000 2.384 25 D HA -0.046 4.575 4.640 -0.032 0.000 0.222 25 D C 1.144 177.394 176.300 -0.083 0.000 0.976 25 D CA 0.842 54.777 54.000 -0.109 0.000 0.915 25 D CB -0.240 40.539 40.800 -0.035 0.000 0.896 25 D HN 0.524 nan 8.370 nan 0.000 0.523 26 D N -1.044 119.301 120.400 -0.091 0.000 2.366 26 D HA -0.028 4.592 4.640 -0.032 0.000 0.205 26 D C 1.174 177.521 176.300 0.079 0.000 1.022 26 D CA 0.368 54.373 54.000 0.008 0.000 0.868 26 D CB 0.177 41.008 40.800 0.052 0.000 0.953 26 D HN 0.478 nan 8.370 nan 0.000 0.514 27 Y N -2.265 118.037 120.300 0.003 0.000 2.672 27 Y HA 0.493 5.023 4.550 -0.032 0.000 0.252 27 Y C -0.278 175.661 175.900 0.065 0.000 1.132 27 Y CA -0.505 57.605 58.100 0.017 0.000 1.228 27 Y CB 0.308 38.755 38.460 -0.021 0.000 1.310 27 Y HN -0.312 nan 8.280 nan 0.000 0.549 28 V N 2.376 122.219 119.914 -0.119 0.000 2.315 28 V HA 0.235 4.336 4.120 -0.032 0.000 0.265 28 V C -0.075 175.982 176.094 -0.063 0.000 1.019 28 V CA -0.605 61.652 62.300 -0.072 0.000 0.824 28 V CB 0.575 32.288 31.823 -0.185 0.000 1.072 28 V HN 0.377 nan 8.190 nan 0.000 0.448 29 T N 4.637 119.179 114.554 -0.020 0.000 2.853 29 T HA 0.282 4.613 4.350 -0.032 0.000 0.298 29 T C 0.406 175.079 174.700 -0.045 0.000 0.978 29 T CA 0.040 62.127 62.100 -0.023 0.000 1.152 29 T CB 0.423 69.289 68.868 -0.004 0.000 0.914 29 T HN 0.492 nan 8.240 nan 0.000 0.539 30 R N 1.604 122.079 120.500 -0.042 0.000 2.500 30 R HA 0.531 4.852 4.340 -0.032 0.000 0.277 30 R C 1.163 177.428 176.300 -0.059 0.000 1.026 30 R CA -0.699 55.366 56.100 -0.058 0.000 1.058 30 R CB 0.929 31.206 30.300 -0.038 0.000 1.078 30 R HN 0.810 nan 8.270 nan 0.000 0.509 31 T N -2.349 112.144 114.554 -0.102 0.000 2.898 31 T HA 0.216 4.547 4.350 -0.032 0.000 0.283 31 T C 0.836 175.454 174.700 -0.137 0.000 1.059 31 T CA -0.511 61.535 62.100 -0.090 0.000 0.958 31 T CB 1.010 69.826 68.868 -0.088 0.000 1.594 31 T HN 0.525 nan 8.240 nan 0.000 0.598 32 S N -1.062 114.581 115.700 -0.096 0.000 2.749 32 S HA 0.364 4.814 4.470 -0.032 0.000 0.246 32 S C -0.325 174.245 174.600 -0.051 0.000 1.023 32 S CA -0.609 57.568 58.200 -0.039 0.000 1.012 32 S CB -0.625 62.638 63.200 0.104 0.000 0.942 32 S HN 0.477 nan 8.310 nan 0.000 0.531 33 I N 2.781 123.254 120.570 -0.162 0.000 2.304 33 I HA 0.489 4.639 4.170 -0.032 0.000 0.291 33 I C -0.826 175.262 176.117 -0.049 0.000 1.018 33 I CA -0.555 60.761 61.300 0.028 0.000 1.260 33 I CB 0.039 38.135 38.000 0.161 0.000 1.390 33 I HN 0.168 nan 8.210 nan 0.000 0.475 34 F N 5.872 125.972 119.950 0.250 0.000 2.508 34 F HA 0.597 5.105 4.527 -0.032 0.000 0.325 34 F C -0.384 175.527 175.800 0.185 0.000 1.090 34 F CA -0.679 57.465 58.000 0.240 0.000 0.945 34 F CB 1.331 40.404 39.000 0.122 0.000 1.156 34 F HN 0.201 nan 8.300 nan 0.000 0.463 35 Y N 0.678 121.105 120.300 0.213 0.000 2.598 35 Y HA 0.430 4.961 4.550 -0.032 0.000 0.340 35 Y C -0.385 175.435 175.900 -0.132 0.000 1.038 35 Y CA -1.046 57.095 58.100 0.070 0.000 1.100 35 Y CB 1.602 40.099 38.460 0.063 0.000 1.281 35 Y HN 0.499 nan 8.280 nan 0.000 0.488 36 H N 1.102 120.062 119.070 -0.183 0.000 2.538 36 H HA 0.853 5.389 4.556 -0.032 0.000 0.353 36 H C -1.886 173.117 175.328 -0.540 0.000 1.109 36 H CA -0.811 55.005 56.048 -0.386 0.000 1.192 36 H CB 1.620 31.129 29.762 -0.422 0.000 1.555 36 H HN 0.811 nan 8.280 nan 0.000 0.518 37 A N 3.016 125.338 122.820 -0.830 0.000 2.455 37 A HA 0.691 4.992 4.320 -0.032 0.000 0.300 37 A C -0.793 176.536 177.584 -0.425 0.000 1.040 37 A CA -0.133 51.584 52.037 -0.532 0.000 0.697 37 A CB 1.719 20.269 19.000 -0.750 0.000 1.265 37 A HN 0.872 nan 8.150 nan 0.000 0.407 38 G N 0.636 109.358 108.800 -0.130 0.000 2.731 38 G HA2 0.612 4.552 3.960 -0.032 0.000 0.298 38 G HA3 0.612 4.552 3.960 -0.032 0.000 0.298 38 G C -0.100 174.807 174.900 0.011 0.000 1.424 38 G CA 0.241 45.307 45.100 -0.057 0.000 1.029 38 G HN 1.564 nan 8.290 nan 0.000 0.518 39 S N 0.718 116.406 115.700 -0.019 0.000 2.606 39 S HA 0.461 4.912 4.470 -0.032 0.000 0.257 39 S C 1.630 176.226 174.600 -0.008 0.000 1.327 39 S CA 0.547 58.730 58.200 -0.027 0.000 0.984 39 S CB 1.066 64.196 63.200 -0.117 0.000 0.941 39 S HN 1.474 nan 8.310 nan 0.000 0.576 40 S N 0.868 116.574 115.700 0.010 0.000 2.272 40 S HA 0.145 4.596 4.470 -0.032 0.000 0.161 40 S C 0.600 175.202 174.600 0.002 0.000 1.293 40 S CA -0.120 58.097 58.200 0.028 0.000 2.027 40 S CB -0.454 62.775 63.200 0.049 0.000 0.565 40 S HN 0.963 nan 8.310 nan 0.000 0.364 41 R N 0.477 120.987 120.500 0.017 0.000 2.545 41 R HA 0.442 4.763 4.340 -0.032 0.000 0.289 41 R C -1.587 174.743 176.300 0.050 0.000 1.327 41 R CA -0.436 55.670 56.100 0.010 0.000 1.040 41 R CB 0.297 30.610 30.300 0.021 0.000 1.176 41 R HN 0.539 nan 8.270 nan 0.000 0.518 42 L N 4.706 125.937 121.223 0.014 0.000 2.410 42 L HA 0.330 4.651 4.340 -0.032 0.000 0.273 42 L C -0.332 176.680 176.870 0.236 0.000 1.152 42 L CA -0.238 54.669 54.840 0.113 0.000 0.855 42 L CB 0.638 42.537 42.059 -0.267 0.000 1.129 42 L HN 0.485 nan 8.230 nan 0.000 0.463 43 L N 2.927 124.381 121.223 0.385 0.000 2.465 43 L HA 0.782 5.103 4.340 -0.032 0.000 0.257 43 L C -0.727 176.330 176.870 0.312 0.000 0.988 43 L CA 0.092 55.112 54.840 0.299 0.000 0.827 43 L CB 2.634 44.788 42.059 0.158 0.000 1.397 43 L HN 0.608 nan 8.230 nan 0.000 0.410 44 T N 2.577 117.260 114.554 0.216 0.000 3.225 44 T HA 0.654 4.985 4.350 -0.032 0.000 0.356 44 T C -1.725 172.994 174.700 0.032 0.000 1.460 44 T CA 0.129 62.290 62.100 0.102 0.000 1.126 44 T CB 0.804 69.713 68.868 0.068 0.000 1.321 44 T HN 1.273 nan 8.240 nan 0.000 0.478 45 V N 1.375 121.285 119.914 -0.006 0.000 3.074 45 V HA 1.131 5.232 4.120 -0.032 0.000 0.314 45 V C 0.281 176.357 176.094 -0.030 0.000 1.117 45 V CA 0.132 62.416 62.300 -0.028 0.000 1.014 45 V CB 1.322 33.134 31.823 -0.019 0.000 1.057 45 V HN 1.574 nan 8.190 nan 0.000 0.438 46 G N 0.557 109.340 108.800 -0.028 0.000 2.321 46 G HA2 0.290 4.230 3.960 -0.032 0.000 0.296 46 G HA3 0.290 4.230 3.960 -0.032 0.000 0.296 46 G C -1.953 172.913 174.900 -0.055 0.000 1.287 46 G CA -0.209 44.871 45.100 -0.034 0.000 0.846 46 G HN 0.983 nan 8.290 nan 0.000 0.508 47 D N 0.519 120.857 120.400 -0.103 0.000 2.304 47 D HA 0.333 4.954 4.640 -0.032 0.000 0.250 47 D C -1.280 174.864 176.300 -0.260 0.000 1.107 47 D CA -1.561 52.298 54.000 -0.234 0.000 0.885 47 D CB 2.315 42.906 40.800 -0.349 0.000 1.192 47 D HN 0.060 nan 8.370 nan 0.000 0.436 48 P HA -0.021 nan 4.420 nan 0.000 0.245 48 P C 0.531 177.671 177.300 -0.268 0.000 1.206 48 P CA 0.646 63.546 63.100 -0.333 0.000 0.781 48 P CB 0.125 31.543 31.700 -0.469 0.000 0.994 49 Y N -0.291 119.859 120.300 -0.250 0.000 2.581 49 Y HA 0.260 4.790 4.550 -0.033 0.000 0.271 49 Y C 0.829 176.692 175.900 -0.061 0.000 1.100 49 Y CA -0.693 57.300 58.100 -0.179 0.000 1.281 49 Y CB 0.444 38.788 38.460 -0.193 0.000 1.237 49 Y HN -0.179 nan 8.280 nan 0.000 0.514 50 F N -0.886 119.164 119.950 0.167 0.000 2.746 50 F HA 0.441 4.949 4.527 -0.032 0.000 0.311 50 F C -1.008 174.835 175.800 0.072 0.000 1.135 50 F CA -2.262 55.803 58.000 0.108 0.000 0.954 50 F CB 0.577 39.635 39.000 0.097 0.000 1.276 50 F HN -0.174 nan 8.300 nan 0.000 0.440 51 R N 1.041 121.711 120.500 0.282 0.000 2.543 51 R HA 0.675 4.996 4.340 -0.032 0.000 0.277 51 R C -1.429 175.045 176.300 0.290 0.000 1.074 51 R CA -0.685 55.528 56.100 0.188 0.000 1.076 51 R CB 1.021 31.389 30.300 0.114 0.000 0.993 51 R HN 0.534 nan 8.270 nan 0.000 0.459 52 V N 4.870 124.910 119.914 0.210 0.000 2.348 52 V HA 0.232 4.333 4.120 -0.032 0.000 0.270 52 V C -1.954 174.217 176.094 0.128 0.000 1.037 52 V CA -2.225 60.208 62.300 0.220 0.000 0.872 52 V CB 1.028 32.971 31.823 0.200 0.000 1.002 52 V HN 0.803 nan 8.190 nan 0.000 0.464 53 P HA 0.040 nan 4.420 nan 0.000 0.258 53 P C 0.254 177.587 177.300 0.056 0.000 1.172 53 P CA 0.433 63.572 63.100 0.065 0.000 0.762 53 P CB 0.324 32.054 31.700 0.049 0.000 0.764 54 A N 4.430 127.275 122.820 0.042 0.000 2.583 54 A HA 0.328 4.629 4.320 -0.032 0.000 0.231 54 A C 1.842 179.445 177.584 0.031 0.000 1.065 54 A CA 0.745 52.801 52.037 0.033 0.000 0.760 54 A CB -1.082 17.930 19.000 0.021 0.000 1.001 54 A HN 0.889 nan 8.150 nan 0.000 0.509 55 G N 0.844 109.661 108.800 0.028 0.000 2.238 55 G HA2 -0.234 3.707 3.960 -0.032 0.000 0.270 55 G HA3 -0.234 3.707 3.960 -0.032 0.000 0.270 55 G C 1.531 176.450 174.900 0.031 0.000 0.977 55 G CA 1.491 46.606 45.100 0.025 0.000 0.639 55 G HN 2.037 nan 8.290 nan 0.000 0.544 56 G N -0.136 108.688 108.800 0.040 0.000 2.450 56 G HA2 0.228 4.168 3.960 -0.032 0.000 0.220 56 G HA3 0.228 4.168 3.960 -0.032 0.000 0.220 56 G C 1.461 176.389 174.900 0.047 0.000 1.130 56 G CA 2.010 47.135 45.100 0.042 0.000 0.760 56 G HN 1.613 nan 8.290 nan 0.000 0.557 57 G N -0.603 108.230 108.800 0.057 0.000 2.597 57 G HA2 0.240 4.181 3.960 -0.032 0.000 0.196 57 G HA3 0.240 4.181 3.960 -0.032 0.000 0.196 57 G C 0.151 175.077 174.900 0.042 0.000 1.176 57 G CA 0.493 45.630 45.100 0.061 0.000 0.747 57 G HN 0.626 nan 8.290 nan 0.000 0.821 58 N N 0.141 118.862 118.700 0.037 0.000 2.504 58 N HA 0.161 4.882 4.740 -0.032 0.000 0.268 58 N C -0.983 174.536 175.510 0.015 0.000 1.184 58 N CA -0.702 52.358 53.050 0.018 0.000 0.875 58 N CB 1.904 40.393 38.487 0.003 0.000 1.630 58 N HN 0.075 nan 8.380 nan 0.000 0.486 59 K N 1.297 121.702 120.400 0.008 0.000 2.569 59 K HA -0.153 4.148 4.320 -0.032 0.000 0.280 59 K C -0.332 176.271 176.600 0.005 0.000 0.984 59 K CA 0.601 56.891 56.287 0.006 0.000 1.064 59 K CB 0.171 32.672 32.500 0.002 0.000 0.866 59 K HN 0.742 nan 8.250 nan 0.000 0.492 60 Q N 1.682 121.486 119.800 0.007 0.000 3.117 60 Q HA -0.158 4.163 4.340 -0.032 0.000 0.025 60 Q C -1.644 174.363 176.000 0.011 0.000 1.677 60 Q CA 1.433 57.238 55.803 0.004 0.000 0.231 60 Q CB -0.243 28.493 28.738 -0.003 0.000 1.698 60 Q HN 0.837 nan 8.270 nan 0.000 0.319 61 D N 1.834 122.239 120.400 0.008 0.000 2.283 61 D HA 0.371 4.992 4.640 -0.032 0.000 0.248 61 D C 0.186 176.493 176.300 0.011 0.000 1.072 61 D CA -0.199 53.812 54.000 0.017 0.000 0.929 61 D CB 0.537 41.345 40.800 0.013 0.000 1.182 61 D HN 0.372 nan 8.370 nan 0.000 0.433 62 I N 2.780 123.365 120.570 0.025 0.000 2.347 62 I HA 0.222 4.373 4.170 -0.032 0.000 0.283 62 I C -2.280 173.843 176.117 0.009 0.000 1.058 62 I CA -2.471 58.837 61.300 0.013 0.000 1.202 62 I CB 0.151 38.166 38.000 0.026 0.000 1.386 62 I HN -0.129 nan 8.210 nan 0.000 0.475 63 P HA -0.035 nan 4.420 nan 0.000 0.267 63 P C -0.026 177.268 177.300 -0.011 0.000 1.195 63 P CA -0.076 63.014 63.100 -0.017 0.000 0.773 63 P CB 0.694 32.364 31.700 -0.050 0.000 0.837 64 K N 2.443 122.847 120.400 0.008 0.000 2.273 64 K HA 0.289 4.589 4.320 -0.032 0.000 0.287 64 K C -1.320 175.297 176.600 0.028 0.000 1.089 64 K CA -0.349 55.948 56.287 0.016 0.000 0.909 64 K CB -0.020 32.518 32.500 0.063 0.000 1.123 64 K HN 0.161 nan 8.250 nan 0.000 0.473 65 V N 3.548 123.478 119.914 0.028 0.000 2.349 65 V HA 0.231 4.332 4.120 -0.032 0.000 0.284 65 V C -0.351 175.849 176.094 0.176 0.000 1.014 65 V CA -0.699 61.642 62.300 0.069 0.000 0.826 65 V CB 1.135 32.968 31.823 0.017 0.000 1.009 65 V HN 0.787 nan 8.190 nan 0.000 0.431 66 S N 3.234 119.069 115.700 0.225 0.000 2.638 66 S HA 0.786 5.237 4.470 -0.032 0.000 0.302 66 S C 1.110 175.899 174.600 0.316 0.000 1.096 66 S CA 0.241 58.632 58.200 0.318 0.000 0.953 66 S CB 2.170 65.540 63.200 0.284 0.000 1.107 66 S HN 0.865 nan 8.310 nan 0.000 0.503 67 A N 1.421 124.367 122.820 0.210 0.000 2.072 67 A HA 0.216 4.517 4.320 -0.032 0.000 0.216 67 A C 0.313 177.770 177.584 -0.213 0.000 1.156 67 A CA 0.683 52.727 52.037 0.013 0.000 0.701 67 A CB -0.514 18.328 19.000 -0.263 0.000 0.816 67 A HN 0.799 nan 8.150 nan 0.000 0.458 68 Y N 1.378 121.779 120.300 0.167 0.000 2.955 68 Y HA 0.332 4.861 4.550 -0.035 0.000 0.386 68 Y C 0.380 176.314 175.900 0.055 0.000 1.069 68 Y CA -0.269 57.888 58.100 0.094 0.000 1.764 68 Y CB -0.322 38.188 38.460 0.085 0.000 1.646 68 Y HN 0.522 nan 8.280 nan 0.000 0.486 69 Q N -1.816 118.057 119.800 0.121 0.000 2.309 69 Q HA 0.394 4.714 4.340 -0.032 0.000 0.273 69 Q C -1.470 174.584 176.000 0.090 0.000 1.040 69 Q CA -1.279 54.600 55.803 0.127 0.000 0.834 69 Q CB 1.357 30.197 28.738 0.169 0.000 1.345 69 Q HN 0.205 nan 8.270 nan 0.000 0.414 70 Y N 0.904 121.256 120.300 0.086 0.000 2.683 70 Y HA 0.102 4.634 4.550 -0.030 0.000 0.340 70 Y C 0.513 176.409 175.900 -0.006 0.000 1.245 70 Y CA 0.151 58.281 58.100 0.050 0.000 1.485 70 Y CB 0.622 39.102 38.460 0.034 0.000 1.328 70 Y HN 0.313 nan 8.280 nan 0.000 0.603 71 R N 2.047 122.590 120.500 0.071 0.000 2.388 71 R HA 0.460 4.780 4.340 -0.032 0.000 0.314 71 R C -1.760 174.320 176.300 -0.367 0.000 0.959 71 R CA -0.725 55.229 56.100 -0.244 0.000 0.851 71 R CB 1.392 31.419 30.300 -0.456 0.000 1.168 71 R HN 0.419 nan 8.270 nan 0.000 0.472 72 V N 5.418 125.140 119.914 -0.319 0.000 2.350 72 V HA 0.443 4.544 4.120 -0.032 0.000 0.285 72 V C -0.422 175.490 176.094 -0.304 0.000 1.014 72 V CA -0.704 61.487 62.300 -0.181 0.000 0.831 72 V CB 1.021 32.918 31.823 0.124 0.000 1.000 72 V HN 0.467 nan 8.190 nan 0.000 0.433 73 F N 3.391 123.317 119.950 -0.039 0.000 2.404 73 F HA 0.586 5.093 4.527 -0.033 0.000 0.339 73 F C 0.677 176.313 175.800 -0.273 0.000 1.105 73 F CA -0.609 57.319 58.000 -0.120 0.000 1.087 73 F CB 1.297 40.159 39.000 -0.229 0.000 1.143 73 F HN 0.315 nan 8.300 nan 0.000 0.491 74 R N 3.226 123.632 120.500 -0.156 0.000 2.278 74 R HA 0.495 4.815 4.340 -0.032 0.000 0.322 74 R C -1.583 174.523 176.300 -0.323 0.000 1.058 74 R CA -0.392 55.359 56.100 -0.581 0.000 0.991 74 R CB 0.607 30.558 30.300 -0.582 0.000 1.140 74 R HN 0.584 nan 8.270 nan 0.000 0.518 75 V N 4.316 124.032 119.914 -0.331 0.000 2.488 75 V HA 0.068 4.168 4.120 -0.032 0.000 0.277 75 V C 0.138 176.086 176.094 -0.242 0.000 1.046 75 V CA -0.190 61.970 62.300 -0.233 0.000 0.986 75 V CB 1.252 32.902 31.823 -0.288 0.000 0.989 75 V HN 0.647 nan 8.190 nan 0.000 0.475 76 Q N 4.938 124.640 119.800 -0.163 0.000 2.372 76 Q HA 0.528 4.849 4.340 -0.032 0.000 0.259 76 Q C -0.890 175.015 176.000 -0.159 0.000 0.993 76 Q CA -0.059 55.664 55.803 -0.133 0.000 0.854 76 Q CB 1.034 29.729 28.738 -0.072 0.000 1.231 76 Q HN 0.705 nan 8.270 nan 0.000 0.462 77 L N 5.340 126.435 121.223 -0.214 0.000 2.416 77 L HA 0.653 4.974 4.340 -0.032 0.000 0.262 77 L C -1.870 174.802 176.870 -0.330 0.000 1.093 77 L CA -2.220 52.407 54.840 -0.355 0.000 0.801 77 L CB 0.876 42.641 42.059 -0.489 0.000 1.191 77 L HN 0.563 nan 8.230 nan 0.000 0.459 78 P HA 0.020 nan 4.420 nan 0.000 0.278 78 P C -1.127 176.019 177.300 -0.256 0.000 1.238 78 P CA -0.400 62.426 63.100 -0.457 0.000 0.794 78 P CB 0.953 32.143 31.700 -0.849 0.000 0.955 79 D N 4.071 124.374 120.400 -0.161 0.000 2.382 79 D HA 0.008 4.629 4.640 -0.032 0.000 0.259 79 D C -1.002 175.177 176.300 -0.201 0.000 1.224 79 D CA -1.861 52.067 54.000 -0.120 0.000 0.894 79 D CB 0.679 41.459 40.800 -0.033 0.000 1.127 79 D HN 0.225 nan 8.370 nan 0.000 0.487 80 P HA -0.152 nan 4.420 nan 0.000 0.220 80 P C 0.746 177.853 177.300 -0.322 0.000 1.148 80 P CA 0.812 63.542 63.100 -0.617 0.000 0.803 80 P CB 0.571 31.525 31.700 -1.244 0.000 0.782 81 N N 1.064 119.620 118.700 -0.240 0.000 2.148 81 N HA -0.061 4.660 4.740 -0.032 0.000 0.186 81 N C 1.327 176.832 175.510 -0.009 0.000 1.031 81 N CA 1.089 54.057 53.050 -0.136 0.000 0.848 81 N CB -0.435 37.981 38.487 -0.119 0.000 1.005 81 N HN 0.303 nan 8.380 nan 0.000 0.427 82 K N 0.197 120.608 120.400 0.018 0.000 2.589 82 K HA 0.069 4.370 4.320 -0.032 0.000 0.204 82 K C -0.385 176.288 176.600 0.122 0.000 1.029 82 K CA -0.134 56.187 56.287 0.056 0.000 1.177 82 K CB -0.211 32.318 32.500 0.049 0.000 0.902 82 K HN 0.040 nan 8.250 nan 0.000 0.501 83 F N 0.820 120.721 119.950 -0.083 0.000 2.469 83 F HA 0.430 4.937 4.527 -0.032 0.000 0.332 83 F C 0.541 176.322 175.800 -0.032 0.000 1.103 83 F CA -1.393 56.566 58.000 -0.069 0.000 0.979 83 F CB 1.127 40.053 39.000 -0.122 0.000 1.137 83 F HN -0.017 nan 8.300 nan 0.000 0.463 84 G N 6.578 115.030 108.800 -0.580 0.000 2.365 84 G HA2 0.387 4.328 3.960 -0.032 0.000 0.249 84 G HA3 0.387 4.328 3.960 -0.032 0.000 0.249 84 G C -0.774 173.791 174.900 -0.559 0.000 1.288 84 G CA -0.433 44.388 45.100 -0.465 0.000 0.887 84 G HN 0.710 nan 8.290 nan 0.000 0.524 85 L N 3.777 124.878 121.223 -0.203 0.000 2.352 85 L HA 0.380 4.701 4.340 -0.032 0.000 0.269 85 L C -0.785 176.091 176.870 0.009 0.000 1.034 85 L CA -1.993 52.818 54.840 -0.048 0.000 0.806 85 L CB 2.300 44.368 42.059 0.015 0.000 1.244 85 L HN 0.406 nan 8.230 nan 0.000 0.447 86 P HA -0.076 nan 4.420 nan 0.000 0.231 86 P C -0.583 176.745 177.300 0.047 0.000 1.158 86 P CA 1.023 64.166 63.100 0.070 0.000 0.763 86 P CB 0.123 31.882 31.700 0.098 0.000 0.805 87 D N -2.172 118.258 120.400 0.050 0.000 2.530 87 D HA 0.061 4.682 4.640 -0.032 0.000 0.193 87 D C -0.786 175.548 176.300 0.058 0.000 1.243 87 D CA -0.321 53.705 54.000 0.043 0.000 0.803 87 D CB -0.006 40.822 40.800 0.046 0.000 1.955 87 D HN -0.380 nan 8.370 nan 0.000 0.529 88 T N 1.876 116.462 114.554 0.054 0.000 3.268 88 T HA 0.278 4.608 4.350 -0.032 0.000 0.244 88 T C 0.713 175.467 174.700 0.091 0.000 0.915 88 T CA 0.311 62.470 62.100 0.097 0.000 0.935 88 T CB -0.250 68.659 68.868 0.069 0.000 1.110 88 T HN 0.395 nan 8.240 nan 0.000 0.573 89 S N -0.044 115.707 115.700 0.084 0.000 2.902 89 S HA 0.269 4.720 4.470 -0.032 0.000 0.250 89 S C 1.021 175.673 174.600 0.086 0.000 1.046 89 S CA -0.527 57.705 58.200 0.054 0.000 1.069 89 S CB -0.196 63.017 63.200 0.021 0.000 0.967 89 S HN 0.263 nan 8.310 nan 0.000 0.530 90 I N 1.391 122.057 120.570 0.160 0.000 3.603 90 I HA 0.283 4.434 4.170 -0.032 0.000 0.297 90 I C 0.673 176.911 176.117 0.202 0.000 1.269 90 I CA 0.278 61.654 61.300 0.128 0.000 1.361 90 I CB -1.319 36.716 38.000 0.059 0.000 1.063 90 I HN 0.730 nan 8.210 nan 0.000 0.448 91 Y N -0.655 119.610 120.300 -0.058 0.000 2.788 91 Y HA 0.495 5.026 4.550 -0.032 0.000 0.335 91 Y C -0.950 174.910 175.900 -0.067 0.000 1.287 91 Y CA -1.658 56.400 58.100 -0.071 0.000 1.068 91 Y CB 0.954 39.352 38.460 -0.103 0.000 1.340 91 Y HN -0.079 nan 8.280 nan 0.000 0.449 92 N N 2.953 121.436 118.700 -0.362 0.000 2.558 92 N HA 0.395 5.115 4.740 -0.032 0.000 0.242 92 N C -2.262 172.867 175.510 -0.635 0.000 0.979 92 N CA -2.791 49.980 53.050 -0.466 0.000 0.931 92 N CB 1.638 39.999 38.487 -0.211 0.000 1.122 92 N HN 0.412 nan 8.380 nan 0.000 0.508 93 P HA -0.144 nan 4.420 nan 0.000 0.231 93 P C 0.139 177.279 177.300 -0.265 0.000 1.154 93 P CA 1.022 63.758 63.100 -0.606 0.000 0.762 93 P CB 0.524 31.937 31.700 -0.479 0.000 0.790 94 E N -0.473 119.590 120.200 -0.230 0.000 2.127 94 E HA -0.015 4.315 4.350 -0.032 0.000 0.191 94 E C 1.797 178.339 176.600 -0.097 0.000 0.964 94 E CA 1.622 57.943 56.400 -0.131 0.000 0.832 94 E CB -0.540 29.093 29.700 -0.111 0.000 0.790 94 E HN 0.383 nan 8.360 nan 0.000 0.465 95 T N -1.482 113.010 114.554 -0.104 0.000 3.054 95 T HA 0.148 4.479 4.350 -0.032 0.000 0.255 95 T C 0.688 175.359 174.700 -0.048 0.000 1.035 95 T CA -0.352 61.712 62.100 -0.060 0.000 0.941 95 T CB 0.271 69.112 68.868 -0.046 0.000 1.026 95 T HN 0.080 nan 8.240 nan 0.000 0.533 96 Q N -0.335 119.427 119.800 -0.062 0.000 2.565 96 Q HA 0.700 5.021 4.340 -0.032 0.000 0.294 96 Q C -1.498 174.476 176.000 -0.043 0.000 1.005 96 Q CA -1.422 54.364 55.803 -0.029 0.000 0.771 96 Q CB 1.602 30.366 28.738 0.044 0.000 1.486 96 Q HN -0.090 nan 8.270 nan 0.000 0.422 97 R N 0.325 120.685 120.500 -0.234 0.000 2.888 97 R HA 0.664 4.985 4.340 -0.032 0.000 0.266 97 R C -0.896 175.105 176.300 -0.500 0.000 1.020 97 R CA -0.880 54.900 56.100 -0.534 0.000 0.963 97 R CB 1.558 30.999 30.300 -1.431 0.000 1.197 97 R HN 0.659 nan 8.270 nan 0.000 0.481 98 L N 0.787 121.648 121.223 -0.602 0.000 2.334 98 L HA 0.711 5.032 4.340 -0.032 0.000 0.273 98 L C -0.432 176.170 176.870 -0.447 0.000 1.013 98 L CA -1.031 53.462 54.840 -0.579 0.000 0.816 98 L CB 1.988 43.579 42.059 -0.779 0.000 1.278 98 L HN 0.145 nan 8.230 nan 0.000 0.431 99 V N -0.378 119.292 119.914 -0.406 0.000 3.049 99 V HA 0.375 4.476 4.120 -0.032 0.000 0.309 99 V C -1.348 174.535 176.094 -0.352 0.000 1.148 99 V CA -0.879 61.247 62.300 -0.289 0.000 0.990 99 V CB 2.162 33.898 31.823 -0.146 0.000 1.039 99 V HN 0.647 nan 8.190 nan 0.000 0.430 100 W N 1.615 122.798 121.300 -0.195 0.000 2.361 100 W HA 0.717 5.358 4.660 -0.032 0.000 0.309 100 W C 0.163 176.599 176.519 -0.138 0.000 1.122 100 W CA -0.424 56.805 57.345 -0.193 0.000 1.208 100 W CB 1.600 30.859 29.460 -0.335 0.000 1.246 100 W HN 0.724 nan 8.180 nan 0.000 0.490 101 A N 3.730 126.702 122.820 0.253 0.000 2.304 101 A HA 0.457 4.757 4.320 -0.032 0.000 0.314 101 A C -0.739 176.966 177.584 0.201 0.000 1.187 101 A CA -0.644 51.451 52.037 0.097 0.000 0.810 101 A CB 0.604 19.595 19.000 -0.016 0.000 1.183 101 A HN 0.751 nan 8.150 nan 0.000 0.487 102 C N 2.523 121.897 119.300 0.124 0.000 2.653 102 C HA 0.490 4.931 4.460 -0.032 0.000 0.421 102 C C 1.380 176.352 174.990 -0.030 0.000 1.334 102 C CA 0.819 59.871 59.018 0.057 0.000 1.885 102 C CB -0.192 27.566 27.740 0.031 0.000 2.645 102 C HN 1.053 nan 8.230 nan 0.000 0.601 103 A N 3.764 126.550 122.820 -0.058 0.000 2.377 103 A HA 0.633 4.934 4.320 -0.032 0.000 0.209 103 A C 0.614 178.252 177.584 0.090 0.000 1.359 103 A CA 0.641 52.710 52.037 0.052 0.000 1.026 103 A CB -0.008 19.079 19.000 0.146 0.000 1.224 103 A HN 1.402 nan 8.150 nan 0.000 0.528 104 G N -0.758 107.992 108.800 -0.083 0.000 2.759 104 G HA2 0.544 4.485 3.960 -0.032 0.000 0.297 104 G HA3 0.544 4.485 3.960 -0.032 0.000 0.297 104 G C -1.662 173.057 174.900 -0.302 0.000 1.434 104 G CA -0.262 44.801 45.100 -0.061 0.000 0.980 104 G HN 0.543 nan 8.290 nan 0.000 0.531 105 V N 0.289 119.957 119.914 -0.410 0.000 2.971 105 V HA 0.784 4.885 4.120 -0.032 0.000 0.309 105 V C -0.733 175.085 176.094 -0.460 0.000 1.130 105 V CA -0.829 61.179 62.300 -0.487 0.000 0.964 105 V CB 2.304 33.902 31.823 -0.376 0.000 1.029 105 V HN 0.927 nan 8.190 nan 0.000 0.427 106 E N 2.557 122.449 120.200 -0.513 0.000 2.448 106 E HA 0.471 4.802 4.350 -0.032 0.000 0.288 106 E C -1.846 174.560 176.600 -0.325 0.000 0.936 106 E CA -0.555 55.640 56.400 -0.341 0.000 0.809 106 E CB 1.204 30.707 29.700 -0.329 0.000 1.408 106 E HN 0.597 nan 8.360 nan 0.000 0.393 107 I N 3.334 123.806 120.570 -0.164 0.000 2.337 107 I HA 0.344 4.495 4.170 -0.032 0.000 0.291 107 I C 0.893 176.909 176.117 -0.169 0.000 1.046 107 I CA 0.148 61.324 61.300 -0.208 0.000 1.324 107 I CB 1.448 39.331 38.000 -0.195 0.000 1.409 107 I HN 0.468 nan 8.210 nan 0.000 0.494 108 G N 6.253 114.930 108.800 -0.205 0.000 2.389 108 G HA2 0.665 4.606 3.960 -0.032 0.000 0.317 108 G HA3 0.665 4.606 3.960 -0.032 0.000 0.317 108 G C -0.364 174.392 174.900 -0.240 0.000 1.137 108 G CA -0.655 44.346 45.100 -0.165 0.000 0.870 108 G HN 0.343 nan 8.290 nan 0.000 0.496 109 R N 0.522 120.897 120.500 -0.208 0.000 2.621 109 R HA 0.480 4.801 4.340 -0.032 0.000 0.292 109 R C 0.833 177.023 176.300 -0.183 0.000 0.969 109 R CA -0.382 55.536 56.100 -0.303 0.000 0.887 109 R CB 1.845 31.988 30.300 -0.261 0.000 1.180 109 R HN 0.620 nan 8.270 nan 0.000 0.450 110 G N 1.456 110.140 108.800 -0.193 0.000 2.664 110 G HA2 -0.065 3.876 3.960 -0.032 0.000 0.216 110 G HA3 -0.065 3.876 3.960 -0.032 0.000 0.216 110 G C 0.071 174.928 174.900 -0.072 0.000 1.243 110 G CA 0.038 45.074 45.100 -0.108 0.000 0.859 110 G HN 0.339 nan 8.290 nan 0.000 0.574 111 Q N 1.384 121.144 119.800 -0.067 0.000 2.523 111 Q HA 0.110 4.430 4.340 -0.032 0.000 0.283 111 Q C -2.021 173.969 176.000 -0.018 0.000 1.140 111 Q CA -0.671 55.113 55.803 -0.030 0.000 0.981 111 Q CB -0.058 28.671 28.738 -0.015 0.000 1.310 111 Q HN 0.294 nan 8.270 nan 0.000 0.483 112 P HA 0.167 nan 4.420 nan 0.000 0.279 112 P C -0.474 176.836 177.300 0.017 0.000 1.252 112 P CA -0.591 62.513 63.100 0.007 0.000 0.811 112 P CB 0.640 32.346 31.700 0.009 0.000 1.035 113 L N 0.950 122.184 121.223 0.019 0.000 2.499 113 L HA 0.462 4.782 4.340 -0.032 0.000 0.281 113 L C 1.376 178.264 176.870 0.031 0.000 1.234 113 L CA 1.670 56.527 54.840 0.028 0.000 0.839 113 L CB -0.676 41.400 42.059 0.027 0.000 1.104 113 L HN 0.782 nan 8.230 nan 0.000 0.500 114 G N 0.685 109.507 108.800 0.037 0.000 2.489 114 G HA2 0.545 4.486 3.960 -0.032 0.000 0.291 114 G HA3 0.545 4.486 3.960 -0.032 0.000 0.291 114 G C -1.683 173.242 174.900 0.042 0.000 1.487 114 G CA -0.187 44.935 45.100 0.037 0.000 0.795 114 G HN 0.648 nan 8.290 nan 0.000 0.513 115 V N -1.268 118.672 119.914 0.043 0.000 2.667 115 V HA 1.033 5.134 4.120 -0.032 0.000 0.308 115 V C 0.425 176.546 176.094 0.045 0.000 1.048 115 V CA -0.155 62.180 62.300 0.058 0.000 0.928 115 V CB 1.444 33.305 31.823 0.063 0.000 1.004 115 V HN 1.770 nan 8.190 nan 0.000 0.444 116 G N 2.943 111.783 108.800 0.067 0.000 2.620 116 G HA2 0.695 4.636 3.960 -0.032 0.000 0.301 116 G HA3 0.695 4.636 3.960 -0.032 0.000 0.301 116 G C -1.316 173.621 174.900 0.062 0.000 1.347 116 G CA -0.998 44.130 45.100 0.047 0.000 0.971 116 G HN 0.837 nan 8.290 nan 0.000 0.488 117 L N 0.451 121.693 121.223 0.031 0.000 2.358 117 L HA 0.749 5.070 4.340 -0.032 0.000 0.268 117 L C 0.160 177.024 176.870 -0.010 0.000 1.032 117 L CA -0.794 54.023 54.840 -0.039 0.000 0.805 117 L CB 2.103 44.136 42.059 -0.043 0.000 1.253 117 L HN 0.461 nan 8.230 nan 0.000 0.452 118 S N -0.429 115.143 115.700 -0.214 0.000 2.541 118 S HA 0.847 5.298 4.470 -0.032 0.000 0.280 118 S C -0.209 174.189 174.600 -0.336 0.000 1.112 118 S CA -0.578 57.465 58.200 -0.262 0.000 0.925 118 S CB 2.182 65.174 63.200 -0.347 0.000 1.067 118 S HN 0.903 nan 8.310 nan 0.000 0.479 119 G N 0.827 109.393 108.800 -0.389 0.000 2.815 119 G HA2 0.668 4.609 3.960 -0.032 0.000 0.305 119 G HA3 0.668 4.609 3.960 -0.032 0.000 0.305 119 G C -2.011 172.778 174.900 -0.185 0.000 1.277 119 G CA -0.367 44.579 45.100 -0.257 0.000 0.795 119 G HN 0.650 nan 8.290 nan 0.000 0.528 120 H N -0.654 118.296 119.070 -0.201 0.000 3.029 120 H HA 0.387 4.923 4.556 -0.033 0.000 0.358 120 H C -2.287 172.922 175.328 -0.199 0.000 1.129 120 H CA -1.280 54.679 56.048 -0.148 0.000 1.230 120 H CB 2.847 32.605 29.762 -0.007 0.000 1.827 120 H HN 0.115 nan 8.280 nan 0.000 0.530 121 P HA 0.024 nan 4.420 nan 0.000 0.221 121 P C -0.142 176.837 177.300 -0.534 0.000 1.150 121 P CA 1.209 64.048 63.100 -0.436 0.000 0.800 121 P CB 0.143 31.372 31.700 -0.784 0.000 0.787 122 F N -2.866 117.282 119.950 0.330 0.000 2.597 122 F HA 0.263 4.771 4.527 -0.032 0.000 0.336 122 F C 0.272 175.935 175.800 -0.228 0.000 1.432 122 F CA -1.284 56.731 58.000 0.026 0.000 1.120 122 F CB -0.098 38.916 39.000 0.022 0.000 1.253 122 F HN -0.195 nan 8.300 nan 0.000 0.546 123 Y N 1.975 122.156 120.300 -0.198 0.000 2.578 123 Y HA 0.025 4.556 4.550 -0.031 0.000 0.339 123 Y C 0.743 176.505 175.900 -0.230 0.000 1.231 123 Y CA -0.197 57.721 58.100 -0.304 0.000 1.461 123 Y CB 0.496 38.802 38.460 -0.257 0.000 1.323 123 Y HN 0.285 nan 8.280 nan 0.000 0.590 124 N N 5.509 123.838 118.700 -0.618 0.000 2.807 124 N HA 0.077 4.798 4.740 -0.032 0.000 0.259 124 N C -1.371 173.916 175.510 -0.372 0.000 1.149 124 N CA -0.177 52.629 53.050 -0.407 0.000 1.042 124 N CB -0.198 38.068 38.487 -0.368 0.000 1.367 124 N HN 0.550 nan 8.380 nan 0.000 0.516 125 K N 3.797 124.083 120.400 -0.190 0.000 2.425 125 K HA 0.144 4.444 4.320 -0.032 0.000 0.259 125 K C 0.325 176.840 176.600 -0.141 0.000 0.978 125 K CA -0.613 55.559 56.287 -0.191 0.000 0.883 125 K CB 0.984 33.231 32.500 -0.421 0.000 1.110 125 K HN 0.269 nan 8.250 nan 0.000 0.436 126 L N 3.876 125.062 121.223 -0.061 0.000 1.973 126 L HA -0.002 4.319 4.340 -0.032 0.000 0.208 126 L C -0.419 176.457 176.870 0.010 0.000 1.073 126 L CA 2.085 56.914 54.840 -0.019 0.000 0.746 126 L CB -0.141 41.923 42.059 0.009 0.000 0.891 126 L HN 0.923 nan 8.230 nan 0.000 0.433 127 D N -3.534 116.917 120.400 0.085 0.000 2.755 127 D HA 0.164 4.784 4.640 -0.032 0.000 0.277 127 D C -1.507 174.998 176.300 0.341 0.000 1.261 127 D CA -0.656 53.434 54.000 0.150 0.000 0.759 127 D CB -0.046 40.827 40.800 0.121 0.000 1.279 127 D HN -0.025 nan 8.370 nan 0.000 0.420 128 D N -0.760 119.856 120.400 0.359 0.000 2.358 128 D HA 0.307 4.928 4.640 -0.032 0.000 0.258 128 D C 0.842 177.316 176.300 0.289 0.000 1.223 128 D CA 0.215 54.464 54.000 0.415 0.000 0.886 128 D CB 0.814 41.796 40.800 0.305 0.000 1.120 128 D HN 0.457 nan 8.370 nan 0.000 0.482 129 T N -0.073 114.668 114.554 0.311 0.000 3.054 129 T HA 0.074 4.405 4.350 -0.032 0.000 0.255 129 T C 1.319 176.135 174.700 0.194 0.000 1.035 129 T CA -0.272 61.975 62.100 0.246 0.000 0.941 129 T CB 0.053 69.114 68.868 0.321 0.000 1.026 129 T HN 0.497 nan 8.240 nan 0.000 0.533 130 E N 2.224 122.527 120.200 0.172 0.000 2.150 130 E HA -0.089 4.242 4.350 -0.032 0.000 0.193 130 E C 0.585 177.210 176.600 0.042 0.000 0.985 130 E CA 1.268 57.728 56.400 0.101 0.000 0.814 130 E CB 0.155 29.703 29.700 -0.254 0.000 0.752 130 E HN 0.660 nan 8.360 nan 0.000 0.466 131 S N -0.290 115.431 115.700 0.034 0.000 2.703 131 S HA 0.008 4.459 4.470 -0.032 0.000 0.188 131 S C -0.388 174.220 174.600 0.013 0.000 0.797 131 S CA -0.124 58.079 58.200 0.004 0.000 0.888 131 S CB -0.916 62.256 63.200 -0.046 0.000 1.605 131 S HN 0.228 nan 8.310 nan 0.000 0.553 132 S N 1.482 117.223 115.700 0.068 0.000 2.702 132 S HA -0.021 4.430 4.470 -0.032 0.000 0.314 132 S C 1.120 175.769 174.600 0.082 0.000 1.244 132 S CA 0.041 58.300 58.200 0.098 0.000 1.058 132 S CB -0.136 63.135 63.200 0.119 0.000 0.783 132 S HN 0.503 nan 8.310 nan 0.000 0.503 133 H N 2.870 121.968 119.070 0.048 0.000 2.472 133 H HA -0.160 4.377 4.556 -0.031 0.000 0.296 133 H C 1.194 176.541 175.328 0.032 0.000 1.120 133 H CA 1.903 57.972 56.048 0.035 0.000 1.250 133 H CB -0.124 29.657 29.762 0.032 0.000 1.366 133 H HN 0.915 nan 8.280 nan 0.000 0.524 134 A N -1.253 121.662 122.820 0.159 0.000 5.534 134 A HA 0.561 4.862 4.320 -0.032 0.000 0.112 134 A C -0.580 177.056 177.584 0.087 0.000 1.126 134 A CA 0.118 52.218 52.037 0.106 0.000 1.849 134 A CB -0.601 18.462 19.000 0.104 0.000 2.644 134 A HN 0.349 nan 8.150 nan 0.000 1.204 135 A N -0.508 122.354 122.820 0.070 0.000 2.292 135 A HA 0.693 4.993 4.320 -0.032 0.000 0.265 135 A C 0.666 178.287 177.584 0.062 0.000 1.133 135 A CA 0.998 53.070 52.037 0.059 0.000 0.807 135 A CB -0.373 18.652 19.000 0.043 0.000 1.102 135 A HN 2.293 nan 8.150 nan 0.000 0.502 136 T N -2.576 112.010 114.554 0.053 0.000 2.804 136 T HA 0.621 4.951 4.350 -0.032 0.000 0.290 136 T C 0.196 174.916 174.700 0.033 0.000 1.099 136 T CA 0.016 62.146 62.100 0.051 0.000 1.011 136 T CB 0.401 69.308 68.868 0.065 0.000 1.291 136 T HN 1.590 nan 8.240 nan 0.000 0.523 137 S N 1.099 116.815 115.700 0.028 0.000 2.563 137 S HA 0.094 4.545 4.470 -0.032 0.000 0.269 137 S C 0.288 174.894 174.600 0.010 0.000 1.364 137 S CA -0.467 57.742 58.200 0.015 0.000 1.010 137 S CB -0.548 62.658 63.200 0.010 0.000 0.877 137 S HN 1.019 nan 8.310 nan 0.000 0.549 138 N N -0.076 118.627 118.700 0.003 0.000 2.518 138 N HA 0.092 4.812 4.740 -0.032 0.000 0.266 138 N C -0.159 175.347 175.510 -0.007 0.000 1.196 138 N CA -0.461 52.588 53.050 -0.001 0.000 0.947 138 N CB 0.506 38.991 38.487 -0.003 0.000 1.098 138 N HN 0.470 nan 8.380 nan 0.000 0.450 139 V N 3.167 123.075 119.914 -0.011 0.000 2.670 139 V HA -0.011 4.089 4.120 -0.032 0.000 0.344 139 V C 1.636 177.717 176.094 -0.022 0.000 1.648 139 V CA 0.385 62.674 62.300 -0.018 0.000 1.673 139 V CB -1.914 29.896 31.823 -0.021 0.000 1.382 139 V HN 0.799 nan 8.190 nan 0.000 0.503 140 S N 1.016 116.703 115.700 -0.020 0.000 2.459 140 S HA -0.145 4.305 4.470 -0.032 0.000 0.204 140 S C 1.387 175.969 174.600 -0.030 0.000 1.102 140 S CA 1.558 59.745 58.200 -0.022 0.000 1.258 140 S CB 0.098 63.286 63.200 -0.020 0.000 1.033 140 S HN 0.683 nan 8.310 nan 0.000 0.398 141 E N -0.069 120.110 120.200 -0.034 0.000 3.968 141 E HA 0.140 4.471 4.350 -0.032 0.000 0.219 141 E C -1.076 175.491 176.600 -0.055 0.000 1.310 141 E CA 0.001 56.374 56.400 -0.044 0.000 1.622 141 E CB 0.460 30.133 29.700 -0.044 0.000 1.730 141 E HN 0.395 nan 8.360 nan 0.000 0.629 142 D N 0.973 121.340 120.400 -0.055 0.000 2.464 142 D HA 0.248 4.868 4.640 -0.032 0.000 0.243 142 D C -0.320 175.954 176.300 -0.043 0.000 1.104 142 D CA -0.171 53.790 54.000 -0.065 0.000 0.883 142 D CB 1.707 42.454 40.800 -0.088 0.000 1.050 142 D HN 0.021 nan 8.370 nan 0.000 0.524 143 V N 3.728 123.618 119.914 -0.040 0.000 3.276 143 V HA 0.235 4.336 4.120 -0.032 0.000 0.319 143 V C 1.045 177.126 176.094 -0.022 0.000 1.427 143 V CA -0.368 61.916 62.300 -0.026 0.000 1.102 143 V CB -0.556 31.249 31.823 -0.029 0.000 1.020 143 V HN 0.316 nan 8.190 nan 0.000 0.456 144 R N 1.952 122.444 120.500 -0.012 0.000 2.522 144 R HA 0.207 4.528 4.340 -0.032 0.000 0.284 144 R C -0.607 175.735 176.300 0.070 0.000 1.032 144 R CA 0.382 56.494 56.100 0.020 0.000 1.049 144 R CB 0.307 30.642 30.300 0.058 0.000 0.956 144 R HN 0.345 nan 8.270 nan 0.000 0.422 145 D N 0.875 121.288 120.400 0.022 0.000 2.374 145 D HA 0.095 4.715 4.640 -0.032 0.000 0.239 145 D C -0.531 175.754 176.300 -0.026 0.000 0.991 145 D CA -0.629 53.367 54.000 -0.006 0.000 0.960 145 D CB 1.166 41.922 40.800 -0.073 0.000 1.284 145 D HN 0.334 nan 8.370 nan 0.000 0.512 146 N N 1.185 119.846 118.700 -0.064 0.000 2.408 146 N HA 0.249 4.969 4.740 -0.032 0.000 0.257 146 N C -0.857 174.570 175.510 -0.138 0.000 1.064 146 N CA -0.171 52.815 53.050 -0.108 0.000 0.952 146 N CB 0.570 38.982 38.487 -0.124 0.000 1.093 146 N HN 0.265 nan 8.380 nan 0.000 0.490 147 V N 0.853 120.658 119.914 -0.182 0.000 3.102 147 V HA 0.877 4.978 4.120 -0.032 0.000 0.312 147 V C -0.184 175.762 176.094 -0.248 0.000 1.135 147 V CA -0.801 61.344 62.300 -0.258 0.000 1.022 147 V CB 1.474 33.010 31.823 -0.478 0.000 1.056 147 V HN 0.689 nan 8.190 nan 0.000 0.436 148 S N 0.984 116.560 115.700 -0.207 0.000 2.697 148 S HA 0.966 5.417 4.470 -0.032 0.000 0.289 148 S C -0.902 173.602 174.600 -0.160 0.000 1.149 148 S CA -0.258 57.828 58.200 -0.190 0.000 0.850 148 S CB 1.686 64.800 63.200 -0.143 0.000 1.151 148 S HN 2.435 nan 8.310 nan 0.000 0.491 149 V N 1.212 121.009 119.914 -0.194 0.000 3.036 149 V HA 0.395 4.496 4.120 -0.032 0.000 0.280 149 V C -2.230 173.685 176.094 -0.299 0.000 1.497 149 V CA -0.625 61.572 62.300 -0.172 0.000 0.982 149 V CB 2.051 33.819 31.823 -0.092 0.000 1.171 149 V HN 1.245 nan 8.190 nan 0.000 0.444 150 D N 5.059 125.339 120.400 -0.200 0.000 2.264 150 D HA 0.304 4.924 4.640 -0.032 0.000 0.250 150 D C -0.169 176.034 176.300 -0.162 0.000 1.113 150 D CA -0.010 53.880 54.000 -0.185 0.000 0.871 150 D CB 0.825 41.604 40.800 -0.036 0.000 1.167 150 D HN 0.557 nan 8.370 nan 0.000 0.447 151 Y N 0.282 120.513 120.300 -0.115 0.000 2.220 151 Y HA 0.046 4.575 4.550 -0.034 0.000 0.347 151 Y C 1.684 177.578 175.900 -0.009 0.000 1.311 151 Y CA -0.852 57.145 58.100 -0.171 0.000 1.593 151 Y CB 0.683 38.781 38.460 -0.604 0.000 1.419 151 Y HN 0.294 nan 8.280 nan 0.000 0.614 152 K N 1.400 121.929 120.400 0.215 0.000 2.336 152 K HA -0.025 4.276 4.320 -0.032 0.000 0.262 152 K C -0.643 176.111 176.600 0.257 0.000 0.992 152 K CA -0.382 56.002 56.287 0.161 0.000 0.927 152 K CB 0.522 33.086 32.500 0.107 0.000 0.956 152 K HN 0.693 nan 8.250 nan 0.000 0.495 153 Q N 2.409 122.328 119.800 0.200 0.000 2.325 153 Q HA 0.235 4.556 4.340 -0.032 0.000 0.262 153 Q C -1.459 174.640 176.000 0.164 0.000 0.968 153 Q CA -0.495 55.428 55.803 0.201 0.000 0.877 153 Q CB 1.514 30.345 28.738 0.155 0.000 1.253 153 Q HN 0.695 nan 8.270 nan 0.000 0.448 154 T N 3.377 118.031 114.554 0.167 0.000 2.906 154 T HA 0.511 4.842 4.350 -0.032 0.000 0.295 154 T C -1.098 173.673 174.700 0.118 0.000 1.061 154 T CA -0.757 61.428 62.100 0.141 0.000 1.000 154 T CB 1.824 70.790 68.868 0.163 0.000 1.103 154 T HN 0.588 nan 8.240 nan 0.000 0.486 155 Q N 1.359 121.220 119.800 0.102 0.000 2.281 155 Q HA 0.618 4.939 4.340 -0.032 0.000 0.263 155 Q C -1.695 174.362 176.000 0.095 0.000 0.989 155 Q CA -0.865 54.999 55.803 0.101 0.000 0.852 155 Q CB 2.569 31.284 28.738 -0.038 0.000 1.337 155 Q HN 0.664 nan 8.270 nan 0.000 0.418 156 L N -0.765 120.576 121.223 0.197 0.000 2.540 156 L HA 0.967 5.287 4.340 -0.032 0.000 0.256 156 L C -1.710 175.334 176.870 0.290 0.000 1.001 156 L CA -0.682 54.267 54.840 0.181 0.000 0.843 156 L CB 2.358 44.532 42.059 0.190 0.000 1.436 156 L HN 0.727 nan 8.230 nan 0.000 0.410 157 C N 3.987 123.423 119.300 0.227 0.000 2.716 157 C HA 0.826 5.266 4.460 -0.032 0.000 0.366 157 C C -1.401 173.715 174.990 0.210 0.000 1.073 157 C CA -0.340 58.853 59.018 0.291 0.000 1.260 157 C CB 0.522 28.525 27.740 0.437 0.000 1.755 157 C HN 0.781 nan 8.230 nan 0.000 0.475 158 I N 6.363 127.056 120.570 0.204 0.000 2.465 158 I HA 0.526 4.676 4.170 -0.032 0.000 0.291 158 I C -0.426 175.788 176.117 0.161 0.000 1.014 158 I CA -0.634 60.755 61.300 0.149 0.000 1.093 158 I CB 1.512 39.543 38.000 0.053 0.000 1.267 158 I HN 0.597 nan 8.210 nan 0.000 0.431 159 L N 4.701 126.021 121.223 0.162 0.000 2.346 159 L HA 0.940 5.261 4.340 -0.032 0.000 0.274 159 L C 0.237 176.813 176.870 -0.489 0.000 1.007 159 L CA -0.330 54.541 54.840 0.051 0.000 0.818 159 L CB 2.307 44.541 42.059 0.292 0.000 1.284 159 L HN 0.850 nan 8.230 nan 0.000 0.424 160 G N -0.086 108.369 108.800 -0.575 0.000 2.451 160 G HA2 0.306 4.247 3.960 -0.032 0.000 0.292 160 G HA3 0.306 4.247 3.960 -0.032 0.000 0.292 160 G C -0.658 174.113 174.900 -0.216 0.000 1.427 160 G CA -0.313 44.225 45.100 -0.936 0.000 0.792 160 G HN 0.728 nan 8.290 nan 0.000 0.498 161 C N -0.702 118.595 119.300 -0.004 0.000 2.404 161 C HA 0.815 5.256 4.460 -0.032 0.000 0.325 161 C C 0.758 175.838 174.990 0.151 0.000 1.363 161 C CA -0.315 58.869 59.018 0.277 0.000 1.775 161 C CB -1.646 26.333 27.740 0.398 0.000 2.254 161 C HN 1.801 nan 8.230 nan 0.000 0.568 162 A N 1.217 123.886 122.820 -0.251 0.000 2.532 162 A HA 0.774 5.074 4.320 -0.032 0.000 0.296 162 A C -2.935 173.981 177.584 -1.114 0.000 1.058 162 A CA -0.792 50.818 52.037 -0.713 0.000 0.729 162 A CB 0.788 19.642 19.000 -0.243 0.000 1.285 162 A HN 0.191 nan 8.150 nan 0.000 0.396 163 P HA 0.214 nan 4.420 nan 0.000 0.268 163 P C 0.235 177.228 177.300 -0.512 0.000 1.189 163 P CA 0.637 63.091 63.100 -1.077 0.000 0.771 163 P CB 0.545 31.761 31.700 -0.808 0.000 0.822 164 A N 2.646 125.266 122.820 -0.332 0.000 2.286 164 A HA 0.529 4.830 4.320 -0.032 0.000 0.286 164 A C 0.233 177.676 177.584 -0.234 0.000 1.097 164 A CA -0.592 51.295 52.037 -0.251 0.000 0.821 164 A CB -0.119 18.753 19.000 -0.214 0.000 1.076 164 A HN 0.451 nan 8.150 nan 0.000 0.490 165 I N 0.530 120.970 120.570 -0.215 0.000 2.437 165 I HA 0.574 4.725 4.170 -0.032 0.000 0.298 165 I C 0.843 176.826 176.117 -0.222 0.000 0.984 165 I CA 0.216 61.404 61.300 -0.186 0.000 1.214 165 I CB 2.028 39.946 38.000 -0.138 0.000 1.365 165 I HN 0.689 nan 8.210 nan 0.000 0.469 166 G N 3.436 112.124 108.800 -0.187 0.000 2.533 166 G HA2 0.737 4.678 3.960 -0.032 0.000 0.304 166 G HA3 0.737 4.678 3.960 -0.032 0.000 0.304 166 G C -1.478 173.380 174.900 -0.070 0.000 1.263 166 G CA -0.487 44.511 45.100 -0.169 0.000 0.964 166 G HN 0.654 nan 8.290 nan 0.000 0.479 167 E N -0.426 119.764 120.200 -0.017 0.000 2.336 167 E HA 0.728 5.059 4.350 -0.032 0.000 0.267 167 E C -1.226 175.409 176.600 0.058 0.000 0.906 167 E CA -0.998 55.382 56.400 -0.034 0.000 0.781 167 E CB 2.471 32.102 29.700 -0.114 0.000 1.261 167 E HN 0.760 nan 8.360 nan 0.000 0.436 168 H N -0.311 118.601 119.070 -0.263 0.000 3.005 168 H HA 0.209 4.746 4.556 -0.033 0.000 0.311 168 H C -2.028 173.046 175.328 -0.424 0.000 1.366 168 H CA -1.163 54.740 56.048 -0.240 0.000 1.210 168 H CB -0.054 29.669 29.762 -0.066 0.000 1.894 168 H HN 0.656 nan 8.280 nan 0.000 0.520 169 W N 1.306 122.535 121.300 -0.120 0.000 2.365 169 W HA 0.702 5.342 4.660 -0.034 0.000 0.316 169 W C 0.018 176.434 176.519 -0.171 0.000 1.164 169 W CA 0.097 57.335 57.345 -0.179 0.000 1.204 169 W CB 1.705 31.108 29.460 -0.096 0.000 1.213 169 W HN 0.860 nan 8.180 nan 0.000 0.539 170 A N 2.619 125.452 122.820 0.022 0.000 2.566 170 A HA 0.563 4.863 4.320 -0.032 0.000 0.292 170 A C -1.009 176.611 177.584 0.059 0.000 1.112 170 A CA -1.195 50.862 52.037 0.033 0.000 0.707 170 A CB 1.361 20.348 19.000 -0.023 0.000 1.302 170 A HN 0.560 nan 8.150 nan 0.000 0.409 171 K N 0.790 121.219 120.400 0.048 0.000 2.472 171 K HA 0.281 4.582 4.320 -0.032 0.000 0.280 171 K C 0.631 177.250 176.600 0.032 0.000 1.028 171 K CA 0.604 56.914 56.287 0.038 0.000 1.045 171 K CB 0.154 32.671 32.500 0.030 0.000 0.902 171 K HN 0.877 nan 8.250 nan 0.000 0.478 172 G N 2.547 111.368 108.800 0.035 0.000 2.569 172 G HA2 0.054 3.994 3.960 -0.032 0.000 0.249 172 G HA3 0.054 3.994 3.960 -0.032 0.000 0.249 172 G C -0.617 174.294 174.900 0.017 0.000 1.216 172 G CA -0.617 44.499 45.100 0.028 0.000 0.845 172 G HN 0.652 nan 8.290 nan 0.000 0.568 173 T N 1.206 115.767 114.554 0.012 0.000 2.784 173 T HA 0.370 4.701 4.350 -0.032 0.000 0.291 173 T C 0.864 175.569 174.700 0.008 0.000 0.942 173 T CA 0.297 62.402 62.100 0.008 0.000 1.161 173 T CB 0.707 69.578 68.868 0.004 0.000 0.885 173 T HN 0.811 nan 8.240 nan 0.000 0.534 174 A N 4.629 127.453 122.820 0.007 0.000 2.505 174 A HA 0.376 4.677 4.320 -0.032 0.000 0.271 174 A C 1.045 178.631 177.584 0.004 0.000 1.112 174 A CA -0.650 51.391 52.037 0.005 0.000 0.781 174 A CB -0.348 18.655 19.000 0.004 0.000 1.059 174 A HN 0.919 nan 8.150 nan 0.000 0.508 175 S N 2.717 118.419 115.700 0.004 0.000 2.549 175 S HA 0.127 4.577 4.470 -0.032 0.000 0.283 175 S C 1.048 175.649 174.600 0.002 0.000 1.320 175 S CA 0.064 58.265 58.200 0.003 0.000 1.058 175 S CB 0.825 64.026 63.200 0.003 0.000 0.882 175 S HN 0.785 nan 8.310 nan 0.000 0.498 176 K N 2.381 122.782 120.400 0.001 0.000 2.209 176 K HA -0.137 4.164 4.320 -0.032 0.000 0.204 176 K C 2.085 178.685 176.600 0.000 0.000 1.048 176 K CA 1.519 57.806 56.287 0.000 0.000 0.940 176 K CB -0.690 31.810 32.500 -0.000 0.000 0.729 176 K HN 0.722 nan 8.250 nan 0.000 0.451 177 S N 0.824 116.524 115.700 0.000 0.000 2.343 177 S HA -0.116 4.334 4.470 -0.032 0.000 0.219 177 S C 1.330 175.930 174.600 -0.000 0.000 1.033 177 S CA 0.409 58.609 58.200 0.000 0.000 1.014 177 S CB -0.206 62.995 63.200 0.000 0.000 0.915 177 S HN 0.183 nan 8.310 nan 0.000 0.435 178 R N 2.895 123.395 120.500 0.000 0.000 2.312 178 R HA 0.448 4.769 4.340 -0.032 0.000 0.310 178 R C -2.870 173.430 176.300 -0.000 0.000 1.064 178 R CA -2.346 53.754 56.100 -0.000 0.000 0.983 178 R CB 0.968 31.268 30.300 -0.000 0.000 1.139 178 R HN 0.409 nan 8.270 nan 0.000 0.536 179 P HA -0.012 nan 4.420 nan 0.000 0.270 179 P C -0.429 176.871 177.300 -0.001 0.000 1.227 179 P CA -0.533 62.567 63.100 -0.001 0.000 0.788 179 P CB 0.977 32.676 31.700 -0.001 0.000 0.926 180 L N 1.977 123.200 121.223 -0.001 0.000 2.314 180 L HA 0.158 4.478 4.340 -0.032 0.000 0.275 180 L C 0.418 177.287 176.870 -0.002 0.000 1.068 180 L CA -0.107 54.732 54.840 -0.001 0.000 0.894 180 L CB -0.464 41.595 42.059 -0.000 0.000 1.275 180 L HN 0.390 nan 8.230 nan 0.000 0.432 181 S N 2.036 117.734 115.700 -0.003 0.000 2.558 181 S HA 0.056 4.507 4.470 -0.032 0.000 0.293 181 S C 0.241 174.838 174.600 -0.005 0.000 1.292 181 S CA -0.505 57.692 58.200 -0.004 0.000 1.063 181 S CB 0.315 63.513 63.200 -0.005 0.000 0.831 181 S HN 0.583 nan 8.310 nan 0.000 0.499 182 Q N 1.728 121.525 119.800 -0.005 0.000 2.283 182 Q HA 0.392 4.712 4.340 -0.032 0.000 0.301 182 Q C 1.375 177.370 176.000 -0.008 0.000 1.063 182 Q CA 1.762 57.562 55.803 -0.006 0.000 0.952 182 Q CB -0.118 28.616 28.738 -0.006 0.000 1.166 182 Q HN 1.304 nan 8.270 nan 0.000 0.381 183 G N 3.252 112.047 108.800 -0.009 0.000 2.349 183 G HA2 -0.254 3.686 3.960 -0.032 0.000 0.213 183 G HA3 -0.254 3.686 3.960 -0.032 0.000 0.213 183 G C -0.079 174.814 174.900 -0.012 0.000 1.044 183 G CA -0.051 45.042 45.100 -0.011 0.000 0.633 183 G HN 0.660 nan 8.290 nan 0.000 0.506 184 D N 0.377 120.771 120.400 -0.010 0.000 2.362 184 D HA 0.424 5.045 4.640 -0.032 0.000 0.238 184 D C 0.925 177.218 176.300 -0.011 0.000 1.212 184 D CA 0.566 54.559 54.000 -0.011 0.000 0.902 184 D CB 0.888 41.683 40.800 -0.009 0.000 1.180 184 D HN 0.583 nan 8.370 nan 0.000 0.445 185 C N 3.425 122.716 119.300 -0.014 0.000 2.514 185 C HA 0.456 4.896 4.460 -0.032 0.000 0.392 185 C C -1.951 173.030 174.990 -0.014 0.000 1.294 185 C CA -1.355 57.653 59.018 -0.017 0.000 1.957 185 C CB -0.456 27.269 27.740 -0.024 0.000 2.541 185 C HN 0.458 nan 8.230 nan 0.000 0.569 186 P HA 0.406 nan 4.420 nan 0.000 0.276 186 P C -2.798 174.499 177.300 -0.007 0.000 1.252 186 P CA -1.026 62.072 63.100 -0.004 0.000 0.802 186 P CB 0.380 32.082 31.700 0.002 0.000 1.035 187 P HA 0.256 nan 4.420 nan 0.000 0.286 187 P C -0.762 176.556 177.300 0.030 0.000 1.261 187 P CA -0.289 62.815 63.100 0.007 0.000 0.821 187 P CB 0.820 32.529 31.700 0.014 0.000 1.013 188 L N 2.037 123.281 121.223 0.035 0.000 2.307 188 L HA 0.464 4.785 4.340 -0.032 0.000 0.282 188 L C 0.704 177.747 176.870 0.288 0.000 1.051 188 L CA -0.113 54.806 54.840 0.132 0.000 0.804 188 L CB 0.604 42.651 42.059 -0.019 0.000 1.197 188 L HN 0.577 nan 8.230 nan 0.000 0.431 189 E N 2.525 122.915 120.200 0.316 0.000 2.224 189 E HA 0.323 4.653 4.350 -0.032 0.000 0.265 189 E C -1.365 175.212 176.600 -0.039 0.000 0.878 189 E CA -0.935 55.581 56.400 0.193 0.000 0.759 189 E CB 2.354 32.081 29.700 0.045 0.000 1.164 189 E HN 0.385 nan 8.360 nan 0.000 0.414 190 L N 4.322 125.332 121.223 -0.354 0.000 2.410 190 L HA 0.274 4.595 4.340 -0.032 0.000 0.273 190 L C -0.746 175.810 176.870 -0.523 0.000 1.144 190 L CA 0.642 54.908 54.840 -0.957 0.000 0.863 190 L CB 0.332 41.810 42.059 -0.967 0.000 1.140 190 L HN 0.459 nan 8.230 nan 0.000 0.463 191 K N 4.204 124.251 120.400 -0.589 0.000 2.376 191 K HA 0.404 4.705 4.320 -0.032 0.000 0.257 191 K C -0.867 175.579 176.600 -0.255 0.000 0.939 191 K CA -0.846 55.212 56.287 -0.382 0.000 0.809 191 K CB 1.205 33.465 32.500 -0.400 0.000 1.121 191 K HN 0.590 nan 8.250 nan 0.000 0.425 192 N N 1.182 119.794 118.700 -0.147 0.000 2.515 192 N HA 0.293 5.014 4.740 -0.032 0.000 0.279 192 N C -0.351 175.137 175.510 -0.036 0.000 1.164 192 N CA 0.163 53.160 53.050 -0.087 0.000 0.982 192 N CB 1.835 40.272 38.487 -0.083 0.000 1.170 192 N HN 0.574 nan 8.380 nan 0.000 0.474 193 T N -1.036 113.499 114.554 -0.031 0.000 2.775 193 T HA 0.276 4.607 4.350 -0.032 0.000 0.320 193 T C -1.243 173.416 174.700 -0.068 0.000 1.597 193 T CA -0.596 61.489 62.100 -0.026 0.000 1.022 193 T CB 0.529 69.407 68.868 0.017 0.000 1.485 193 T HN 0.019 nan 8.240 nan 0.000 0.494 194 V N 3.244 123.120 119.914 -0.063 0.000 2.732 194 V HA 0.416 4.517 4.120 -0.032 0.000 0.297 194 V C 0.322 176.346 176.094 -0.117 0.000 1.060 194 V CA -0.507 61.743 62.300 -0.083 0.000 1.038 194 V CB 1.150 32.955 31.823 -0.030 0.000 1.003 194 V HN 0.703 nan 8.190 nan 0.000 0.481 195 L N 5.033 126.161 121.223 -0.158 0.000 2.268 195 L HA 0.373 4.693 4.340 -0.032 0.000 0.289 195 L C 0.342 177.174 176.870 -0.063 0.000 1.064 195 L CA -0.050 54.645 54.840 -0.242 0.000 0.824 195 L CB 0.351 42.145 42.059 -0.441 0.000 1.202 195 L HN 0.720 nan 8.230 nan 0.000 0.433 196 E N 1.435 121.601 120.200 -0.057 0.000 2.250 196 E HA 0.188 4.519 4.350 -0.032 0.000 0.269 196 E C -0.861 175.766 176.600 0.045 0.000 1.018 196 E CA -0.929 55.472 56.400 0.003 0.000 0.873 196 E CB 1.296 30.906 29.700 -0.150 0.000 1.134 196 E HN 0.378 nan 8.360 nan 0.000 0.403 197 D N -0.354 120.108 120.400 0.103 0.000 2.455 197 D HA 0.202 4.823 4.640 -0.032 0.000 0.241 197 D C 0.868 177.198 176.300 0.050 0.000 1.138 197 D CA 1.831 55.883 54.000 0.086 0.000 0.877 197 D CB 0.395 41.253 40.800 0.097 0.000 1.187 197 D HN 0.573 nan 8.370 nan 0.000 0.451 198 G N 3.329 112.181 108.800 0.087 0.000 2.284 198 G HA2 -0.227 3.713 3.960 -0.032 0.000 0.216 198 G HA3 -0.227 3.713 3.960 -0.032 0.000 0.216 198 G C 0.062 175.035 174.900 0.121 0.000 1.009 198 G CA 0.008 45.157 45.100 0.082 0.000 0.625 198 G HN 0.635 nan 8.290 nan 0.000 0.501 199 D N 1.980 122.461 120.400 0.136 0.000 2.423 199 D HA 0.389 5.010 4.640 -0.032 0.000 0.238 199 D C 1.179 177.666 176.300 0.311 0.000 1.142 199 D CA 0.397 54.496 54.000 0.165 0.000 0.884 199 D CB 0.434 41.278 40.800 0.074 0.000 1.199 199 D HN 0.140 nan 8.370 nan 0.000 0.438 200 M N 1.221 120.975 119.600 0.256 0.000 2.314 200 M HA 0.224 4.684 4.480 -0.032 0.000 0.342 200 M C 0.307 176.788 176.300 0.302 0.000 1.171 200 M CA -0.866 54.578 55.300 0.240 0.000 1.098 200 M CB 1.205 33.910 32.600 0.175 0.000 1.559 200 M HN 0.160 nan 8.290 nan 0.000 0.459 201 V N -0.896 119.106 119.914 0.147 0.000 3.234 201 V HA 0.475 4.576 4.120 -0.032 0.000 0.317 201 V C -0.203 175.993 176.094 0.169 0.000 1.081 201 V CA -1.059 61.310 62.300 0.115 0.000 1.037 201 V CB 1.094 32.820 31.823 -0.161 0.000 1.148 201 V HN 0.853 nan 8.190 nan 0.000 0.453 202 D N 1.008 121.545 120.400 0.229 0.000 2.417 202 D HA 0.207 4.827 4.640 -0.032 0.000 0.250 202 D C 1.120 177.468 176.300 0.079 0.000 1.166 202 D CA 0.757 54.864 54.000 0.178 0.000 0.881 202 D CB 1.242 42.130 40.800 0.147 0.000 1.164 202 D HN 0.963 nan 8.370 nan 0.000 0.467 203 T N 0.637 115.178 114.554 -0.021 0.000 3.054 203 T HA 0.382 4.713 4.350 -0.032 0.000 0.255 203 T C 1.354 176.032 174.700 -0.037 0.000 1.035 203 T CA 0.120 62.086 62.100 -0.223 0.000 0.941 203 T CB 0.296 68.587 68.868 -0.961 0.000 1.026 203 T HN 0.707 nan 8.240 nan 0.000 0.533 204 G N 0.541 109.355 108.800 0.023 0.000 2.175 204 G HA2 -0.196 3.745 3.960 -0.032 0.000 0.182 204 G HA3 -0.196 3.745 3.960 -0.032 0.000 0.182 204 G C 0.127 174.947 174.900 -0.134 0.000 1.003 204 G CA -0.172 44.895 45.100 -0.055 0.000 0.666 204 G HN 0.524 nan 8.290 nan 0.000 0.506 205 Y N 1.154 121.527 120.300 0.123 0.000 2.636 205 Y HA 0.464 4.997 4.550 -0.029 0.000 0.260 205 Y C 1.545 177.634 175.900 0.315 0.000 1.177 205 Y CA 0.667 58.896 58.100 0.215 0.000 1.209 205 Y CB 0.985 39.557 38.460 0.187 0.000 1.166 205 Y HN 1.057 nan 8.280 nan 0.000 0.531 206 G N 0.911 109.899 108.800 0.314 0.000 2.730 206 G HA2 0.055 3.996 3.960 -0.032 0.000 0.686 206 G HA3 0.055 3.996 3.960 -0.032 0.000 0.686 206 G C -0.644 174.438 174.900 0.304 0.000 1.343 206 G CA -0.643 44.605 45.100 0.248 0.000 0.826 206 G HN 0.545 nan 8.290 nan 0.000 0.582 207 A N 1.317 124.285 122.820 0.247 0.000 2.444 207 A HA 0.831 5.132 4.320 -0.032 0.000 0.332 207 A C 0.494 178.212 177.584 0.223 0.000 1.430 207 A CA 0.859 53.051 52.037 0.259 0.000 0.975 207 A CB -0.395 18.765 19.000 0.266 0.000 1.147 207 A HN 2.007 nan 8.150 nan 0.000 0.524 208 M N 0.005 119.605 119.600 0.000 0.000 2.924 208 M HA 0.551 5.012 4.480 -0.032 0.000 0.271 208 M C -1.493 174.653 176.300 -0.257 0.000 1.280 208 M CA -0.869 54.374 55.300 -0.096 0.000 0.813 208 M CB 1.418 33.869 32.600 -0.248 0.000 1.658 208 M HN 0.214 nan 8.290 nan 0.000 0.467 209 D N 0.765 121.116 120.400 -0.082 0.000 2.494 209 D HA 0.354 4.974 4.640 -0.032 0.000 0.217 209 D C -0.086 176.161 176.300 -0.087 0.000 1.153 209 D CA -0.261 53.733 54.000 -0.010 0.000 0.954 209 D CB -0.200 40.677 40.800 0.128 0.000 1.034 209 D HN 0.538 nan 8.370 nan 0.000 0.518 210 F N 1.011 121.018 119.950 0.095 0.000 2.408 210 F HA -0.158 4.349 4.527 -0.033 0.000 0.300 210 F C 2.653 178.483 175.800 0.050 0.000 1.090 210 F CA 0.846 58.884 58.000 0.064 0.000 1.427 210 F CB -0.328 38.698 39.000 0.043 0.000 1.070 210 F HN 0.341 nan 8.300 nan 0.000 0.549 211 S N -1.074 114.747 115.700 0.202 0.000 2.428 211 S HA -0.129 4.322 4.470 -0.032 0.000 0.230 211 S C 1.846 176.500 174.600 0.089 0.000 1.014 211 S CA 1.250 59.529 58.200 0.132 0.000 0.957 211 S CB -0.935 62.330 63.200 0.108 0.000 0.784 211 S HN 0.459 nan 8.310 nan 0.000 0.499 212 T N -2.071 112.528 114.554 0.075 0.000 2.990 212 T HA 0.379 4.710 4.350 -0.032 0.000 0.250 212 T C 1.244 175.968 174.700 0.039 0.000 1.041 212 T CA -0.169 61.962 62.100 0.052 0.000 1.010 212 T CB -0.091 68.807 68.868 0.050 0.000 1.003 212 T HN 0.215 nan 8.240 nan 0.000 0.499 213 L N 0.615 121.859 121.223 0.034 0.000 2.556 213 L HA 0.463 4.784 4.340 -0.032 0.000 0.226 213 L C 0.532 177.422 176.870 0.034 0.000 1.089 213 L CA 0.744 55.594 54.840 0.017 0.000 0.864 213 L CB 0.006 42.051 42.059 -0.023 0.000 1.067 213 L HN 0.335 nan 8.230 nan 0.000 0.477 214 Q N -0.634 119.206 119.800 0.067 0.000 2.347 214 Q HA 0.179 4.500 4.340 -0.032 0.000 0.265 214 Q C -0.287 175.742 176.000 0.049 0.000 1.024 214 Q CA -0.296 55.547 55.803 0.067 0.000 0.731 214 Q CB 1.501 30.312 28.738 0.122 0.000 1.245 214 Q HN -0.004 nan 8.270 nan 0.000 0.472 215 D N 0.413 120.826 120.400 0.022 0.000 2.277 215 D HA -0.094 4.527 4.640 -0.032 0.000 0.208 215 D C 1.269 177.569 176.300 0.001 0.000 0.962 215 D CA 1.108 55.115 54.000 0.012 0.000 0.865 215 D CB 0.383 41.183 40.800 0.000 0.000 0.939 215 D HN 0.440 nan 8.370 nan 0.000 0.510 216 T N 0.484 115.029 114.554 -0.014 0.000 2.788 216 T HA -0.124 4.207 4.350 -0.032 0.000 0.268 216 T C 0.874 175.559 174.700 -0.026 0.000 1.044 216 T CA 0.778 62.854 62.100 -0.040 0.000 1.139 216 T CB -0.112 68.708 68.868 -0.079 0.000 0.867 216 T HN 0.185 nan 8.240 nan 0.000 0.454 217 K N -0.820 119.581 120.400 0.001 0.000 3.129 217 K HA -0.162 4.139 4.320 -0.032 0.000 0.273 217 K C -0.308 176.301 176.600 0.014 0.000 1.123 217 K CA 0.460 56.774 56.287 0.046 0.000 0.800 217 K CB -2.268 30.278 32.500 0.076 0.000 1.238 217 K HN 0.470 nan 8.250 nan 0.000 0.492 218 C N -0.495 118.715 119.300 -0.151 0.000 3.725 218 C HA 0.128 4.568 4.460 -0.032 0.000 0.294 218 C C 1.247 175.948 174.990 -0.483 0.000 2.443 218 C CA -0.737 58.022 59.018 -0.431 0.000 1.613 218 C CB 0.149 27.656 27.740 -0.387 0.000 3.378 218 C HN 0.329 nan 8.230 nan 0.000 0.406 219 E N 1.370 121.370 120.200 -0.333 0.000 2.415 219 E HA 0.145 4.476 4.350 -0.032 0.000 0.197 219 E C 0.741 177.095 176.600 -0.410 0.000 1.007 219 E CA 0.826 57.000 56.400 -0.376 0.000 0.890 219 E CB 0.719 30.340 29.700 -0.132 0.000 0.891 219 E HN 0.650 nan 8.360 nan 0.000 0.496 220 V N -2.575 117.131 119.914 -0.347 0.000 3.159 220 V HA 0.567 4.667 4.120 -0.032 0.000 0.308 220 V C -2.944 173.080 176.094 -0.117 0.000 1.190 220 V CA -3.038 58.994 62.300 -0.446 0.000 1.037 220 V CB 1.718 32.994 31.823 -0.912 0.000 1.060 220 V HN -0.291 nan 8.190 nan 0.000 0.437 221 P HA 0.119 nan 4.420 nan 0.000 0.269 221 P C 0.739 178.055 177.300 0.026 0.000 1.211 221 P CA -0.026 63.097 63.100 0.038 0.000 0.781 221 P CB 0.390 32.125 31.700 0.057 0.000 0.877 222 L N 2.461 123.652 121.223 -0.054 0.000 2.043 222 L HA -0.235 4.086 4.340 -0.032 0.000 0.212 222 L C 1.597 178.498 176.870 0.052 0.000 1.075 222 L CA 2.281 57.066 54.840 -0.092 0.000 0.752 222 L CB -1.415 40.506 42.059 -0.230 0.000 0.891 222 L HN 0.482 nan 8.230 nan 0.000 0.432 223 D N -1.271 119.191 120.400 0.103 0.000 2.348 223 D HA -0.153 4.468 4.640 -0.032 0.000 0.216 223 D C 1.527 177.902 176.300 0.125 0.000 0.970 223 D CA 1.280 55.402 54.000 0.203 0.000 0.889 223 D CB -0.343 40.657 40.800 0.332 0.000 0.912 223 D HN 0.593 nan 8.370 nan 0.000 0.524 224 I N -3.653 116.929 120.570 0.020 0.000 4.147 224 I HA 0.328 4.479 4.170 -0.032 0.000 0.329 224 I C 1.511 177.554 176.117 -0.122 0.000 1.424 224 I CA -0.777 60.485 61.300 -0.064 0.000 1.127 224 I CB -0.043 37.809 38.000 -0.247 0.000 1.128 224 I HN 0.027 nan 8.210 nan 0.000 0.417 225 C N 1.666 120.938 119.300 -0.048 0.000 2.388 225 C HA -0.150 4.291 4.460 -0.032 0.000 0.277 225 C C 2.308 177.347 174.990 0.081 0.000 1.210 225 C CA 1.619 60.635 59.018 -0.004 0.000 1.743 225 C CB -0.553 27.225 27.740 0.064 0.000 2.047 225 C HN 0.651 nan 8.230 nan 0.000 0.458 226 Q N 0.530 120.392 119.800 0.102 0.000 2.172 226 Q HA 0.292 4.612 4.340 -0.032 0.000 0.217 226 Q C 0.576 176.656 176.000 0.134 0.000 0.832 226 Q CA 0.048 55.924 55.803 0.120 0.000 1.010 226 Q CB 0.830 29.620 28.738 0.087 0.000 1.133 226 Q HN 0.670 nan 8.270 nan 0.000 0.489 227 S N -0.063 115.734 115.700 0.161 0.000 2.677 227 S HA 0.637 5.088 4.470 -0.032 0.000 0.290 227 S C 0.177 174.900 174.600 0.205 0.000 1.124 227 S CA -0.516 57.776 58.200 0.154 0.000 1.017 227 S CB 0.997 64.281 63.200 0.140 0.000 1.215 227 S HN 0.129 nan 8.310 nan 0.000 0.524 228 I N 0.518 121.172 120.570 0.141 0.000 2.478 228 I HA 0.320 4.471 4.170 -0.032 0.000 0.287 228 I C -1.234 174.944 176.117 0.102 0.000 1.042 228 I CA -0.268 61.077 61.300 0.074 0.000 1.067 228 I CB 1.510 39.427 38.000 -0.139 0.000 1.233 228 I HN 0.490 nan 8.210 nan 0.000 0.431 229 C N 5.831 125.252 119.300 0.202 0.000 2.285 229 C HA 0.494 4.935 4.460 -0.032 0.000 0.335 229 C C 0.338 175.448 174.990 0.201 0.000 1.267 229 C CA -0.817 58.350 59.018 0.250 0.000 1.762 229 C CB -0.133 27.833 27.740 0.376 0.000 2.365 229 C HN 0.672 nan 8.230 nan 0.000 0.527 230 K N 1.782 122.322 120.400 0.232 0.000 2.238 230 K HA 0.598 4.899 4.320 -0.032 0.000 0.239 230 K C -1.329 175.509 176.600 0.398 0.000 0.987 230 K CA -0.604 55.809 56.287 0.210 0.000 0.857 230 K CB 1.843 34.351 32.500 0.013 0.000 1.154 230 K HN 0.622 nan 8.250 nan 0.000 0.439 231 Y N 1.188 121.580 120.300 0.152 0.000 2.406 231 Y HA 0.306 4.835 4.550 -0.034 0.000 0.340 231 Y C -2.695 173.223 175.900 0.029 0.000 0.975 231 Y CA -2.555 55.652 58.100 0.179 0.000 1.056 231 Y CB 1.691 40.255 38.460 0.172 0.000 1.210 231 Y HN 0.402 nan 8.280 nan 0.000 0.448 232 P HA -0.067 nan 4.420 nan 0.000 0.263 232 P C -0.653 176.255 177.300 -0.654 0.000 1.175 232 P CA 0.580 63.234 63.100 -0.743 0.000 0.761 232 P CB 0.518 31.456 31.700 -1.269 0.000 0.794 233 D N 2.544 122.700 120.400 -0.407 0.000 2.639 233 D HA 0.054 4.675 4.640 -0.032 0.000 0.233 233 D C 0.583 176.786 176.300 -0.162 0.000 1.161 233 D CA -0.263 53.627 54.000 -0.182 0.000 1.003 233 D CB -0.382 40.352 40.800 -0.111 0.000 1.034 233 D HN 0.288 nan 8.370 nan 0.000 0.514 234 Y N 0.663 120.924 120.300 -0.065 0.000 2.193 234 Y HA -0.222 4.310 4.550 -0.030 0.000 0.285 234 Y C 2.312 178.203 175.900 -0.015 0.000 1.166 234 Y CA 0.792 58.864 58.100 -0.047 0.000 1.181 234 Y CB -0.150 38.283 38.460 -0.044 0.000 0.976 234 Y HN 0.283 nan 8.280 nan 0.000 0.520 235 L N -0.200 121.123 121.223 0.167 0.000 1.970 235 L HA -0.316 4.004 4.340 -0.032 0.000 0.212 235 L C 2.697 179.601 176.870 0.056 0.000 1.071 235 L CA 2.119 57.021 54.840 0.102 0.000 0.751 235 L CB -0.671 41.444 42.059 0.093 0.000 0.889 235 L HN 0.277 nan 8.230 nan 0.000 0.432 236 Q N -0.142 119.675 119.800 0.027 0.000 2.124 236 Q HA -0.215 4.105 4.340 -0.032 0.000 0.202 236 Q C 2.211 178.212 176.000 0.001 0.000 0.977 236 Q CA 1.610 57.415 55.803 0.003 0.000 0.850 236 Q CB -0.065 28.660 28.738 -0.021 0.000 0.901 236 Q HN 0.449 nan 8.270 nan 0.000 0.429 237 M N -0.335 119.261 119.600 -0.007 0.000 2.374 237 M HA -0.067 4.394 4.480 -0.032 0.000 0.264 237 M C 1.852 178.169 176.300 0.029 0.000 1.067 237 M CA 1.033 56.329 55.300 -0.006 0.000 1.103 237 M CB 0.221 32.796 32.600 -0.042 0.000 1.402 237 M HN 0.165 nan 8.290 nan 0.000 0.444 238 S N 0.384 116.110 115.700 0.044 0.000 2.446 238 S HA 0.113 4.563 4.470 -0.032 0.000 0.225 238 S C 1.958 176.576 174.600 0.029 0.000 1.016 238 S CA 0.837 59.064 58.200 0.044 0.000 0.943 238 S CB -0.005 63.226 63.200 0.052 0.000 0.786 238 S HN 0.526 nan 8.310 nan 0.000 0.508 239 A N 1.249 124.085 122.820 0.026 0.000 2.072 239 A HA 0.108 4.408 4.320 -0.032 0.000 0.216 239 A C 0.729 178.324 177.584 0.018 0.000 1.156 239 A CA 0.070 52.118 52.037 0.019 0.000 0.701 239 A CB -0.385 18.626 19.000 0.017 0.000 0.816 239 A HN 0.408 nan 8.150 nan 0.000 0.458 240 D N 0.674 121.090 120.400 0.027 0.000 2.583 240 D HA 0.023 4.644 4.640 -0.032 0.000 0.232 240 D C -0.623 175.702 176.300 0.041 0.000 1.128 240 D CA -0.620 53.403 54.000 0.038 0.000 0.859 240 D CB 0.917 41.755 40.800 0.063 0.000 1.169 240 D HN 0.155 nan 8.370 nan 0.000 0.481 241 P HA -0.219 nan 4.420 nan 0.000 0.213 241 P C 1.024 178.298 177.300 -0.044 0.000 1.170 241 P CA 1.532 64.573 63.100 -0.098 0.000 0.898 241 P CB -0.109 31.414 31.700 -0.296 0.000 0.787 242 Y N -0.151 120.256 120.300 0.178 0.000 2.220 242 Y HA 0.138 4.668 4.550 -0.032 0.000 0.291 242 Y C 1.922 177.990 175.900 0.280 0.000 1.129 242 Y CA 1.124 59.368 58.100 0.240 0.000 1.161 242 Y CB -0.846 37.719 38.460 0.176 0.000 0.997 242 Y HN 0.117 nan 8.280 nan 0.000 0.522 243 G N 0.486 109.487 108.800 0.335 0.000 2.248 243 G HA2 -0.233 3.707 3.960 -0.032 0.000 0.263 243 G HA3 -0.233 3.707 3.960 -0.032 0.000 0.263 243 G C 0.079 175.159 174.900 0.299 0.000 1.082 243 G CA 0.404 45.662 45.100 0.263 0.000 0.863 243 G HN 0.370 nan 8.290 nan 0.000 0.495 244 D N -0.055 120.511 120.400 0.277 0.000 2.354 244 D HA 0.091 4.712 4.640 -0.032 0.000 0.209 244 D C 2.322 178.645 176.300 0.039 0.000 1.015 244 D CA 0.924 55.078 54.000 0.258 0.000 0.867 244 D CB 0.122 41.097 40.800 0.292 0.000 0.933 244 D HN 0.392 nan 8.370 nan 0.000 0.520 245 S N 0.468 116.171 115.700 0.005 0.000 2.383 245 S HA -0.058 4.393 4.470 -0.032 0.000 0.227 245 S C 1.110 175.608 174.600 -0.169 0.000 1.026 245 S CA 0.740 58.877 58.200 -0.105 0.000 0.981 245 S CB -0.081 63.077 63.200 -0.069 0.000 0.818 245 S HN 0.427 nan 8.310 nan 0.000 0.472 246 M N -0.511 119.016 119.600 -0.121 0.000 2.298 246 M HA 0.435 4.896 4.480 -0.032 0.000 0.255 246 M C -1.289 175.019 176.300 0.013 0.000 1.021 246 M CA -0.691 54.520 55.300 -0.149 0.000 0.968 246 M CB 0.814 33.385 32.600 -0.049 0.000 2.037 246 M HN 0.012 nan 8.290 nan 0.000 0.478 247 F N 1.135 121.188 119.950 0.172 0.000 2.735 247 F HA 0.760 5.267 4.527 -0.033 0.000 0.304 247 F C -1.062 174.907 175.800 0.282 0.000 1.119 247 F CA -1.337 56.773 58.000 0.182 0.000 1.280 247 F CB 0.026 39.124 39.000 0.163 0.000 0.994 247 F HN 0.515 nan 8.300 nan 0.000 0.520 248 F N 1.152 121.259 119.950 0.261 0.000 2.652 248 F HA 0.532 5.040 4.527 -0.031 0.000 0.320 248 F C -1.891 173.969 175.800 0.100 0.000 1.115 248 F CA -1.637 56.484 58.000 0.202 0.000 1.053 248 F CB 1.047 40.206 39.000 0.265 0.000 1.297 248 F HN 0.113 nan 8.300 nan 0.000 0.471 249 C N 7.552 126.537 119.300 -0.526 0.000 2.752 249 C HA 0.862 5.302 4.460 -0.032 0.000 0.360 249 C C -2.269 172.426 174.990 -0.492 0.000 1.081 249 C CA -0.553 58.265 59.018 -0.334 0.000 1.272 249 C CB 0.416 28.115 27.740 -0.068 0.000 1.754 249 C HN 0.769 nan 8.230 nan 0.000 0.483 250 L N 6.388 127.391 121.223 -0.365 0.000 2.438 250 L HA 0.783 5.104 4.340 -0.032 0.000 0.270 250 L C -0.099 176.681 176.870 -0.149 0.000 0.972 250 L CA -0.089 54.550 54.840 -0.335 0.000 0.831 250 L CB 1.804 43.591 42.059 -0.453 0.000 1.273 250 L HN 0.871 nan 8.230 nan 0.000 0.405 251 R N 2.240 122.657 120.500 -0.139 0.000 2.771 251 R HA 0.954 5.275 4.340 -0.032 0.000 0.274 251 R C -0.987 175.273 176.300 -0.068 0.000 0.987 251 R CA -1.097 54.967 56.100 -0.061 0.000 0.908 251 R CB 2.260 32.519 30.300 -0.068 0.000 1.213 251 R HN 0.491 nan 8.270 nan 0.000 0.468 252 R N 1.481 121.971 120.500 -0.018 0.000 2.745 252 R HA 0.142 4.463 4.340 -0.032 0.000 0.290 252 R C -1.614 174.707 176.300 0.036 0.000 1.260 252 R CA -0.308 55.785 56.100 -0.013 0.000 1.045 252 R CB 1.286 31.556 30.300 -0.049 0.000 1.257 252 R HN 0.983 nan 8.270 nan 0.000 0.400 253 E N 3.805 124.040 120.200 0.059 0.000 2.359 253 E HA 0.498 4.829 4.350 -0.032 0.000 0.266 253 E C -1.399 175.247 176.600 0.076 0.000 0.920 253 E CA -1.066 55.389 56.400 0.090 0.000 0.788 253 E CB 2.662 32.441 29.700 0.132 0.000 1.279 253 E HN 0.586 nan 8.360 nan 0.000 0.438 254 Q N 0.759 120.613 119.800 0.090 0.000 2.617 254 Q HA 0.539 4.860 4.340 -0.032 0.000 0.270 254 Q C -1.402 174.666 176.000 0.113 0.000 0.967 254 Q CA -1.121 54.736 55.803 0.090 0.000 0.887 254 Q CB 1.537 30.324 28.738 0.082 0.000 1.516 254 Q HN 0.613 nan 8.270 nan 0.000 0.395 255 L N -1.466 119.834 121.223 0.127 0.000 3.119 255 L HA 0.868 5.189 4.340 -0.032 0.000 0.283 255 L C -1.718 175.288 176.870 0.227 0.000 1.028 255 L CA -0.815 54.109 54.840 0.141 0.000 0.975 255 L CB 0.479 42.571 42.059 0.053 0.000 1.543 255 L HN 1.116 nan 8.230 nan 0.000 0.390 256 F N -1.242 118.714 119.950 0.010 0.000 2.773 256 F HA 0.915 5.438 4.527 -0.007 0.000 0.314 256 F C -0.908 174.893 175.800 0.002 0.000 1.160 256 F CA -0.645 57.356 58.000 0.002 0.000 0.920 256 F CB 1.063 40.061 39.000 -0.003 0.000 1.323 256 F HN 0.891 nan 8.300 nan 0.000 0.457 257 A N 2.389 125.264 122.820 0.092 0.000 2.310 257 A HA 0.576 4.876 4.320 -0.032 0.000 0.300 257 A C 0.838 178.378 177.584 -0.073 0.000 1.269 257 A CA -0.348 51.693 52.037 0.007 0.000 0.909 257 A CB 0.645 19.802 19.000 0.263 0.000 1.144 257 A HN 0.922 nan 8.150 nan 0.000 0.540 258 R N 1.846 122.125 120.500 -0.369 0.000 2.048 258 R HA 0.092 4.412 4.340 -0.032 0.000 0.224 258 R C -0.158 175.802 176.300 -0.566 0.000 1.163 258 R CA 1.560 57.448 56.100 -0.353 0.000 0.956 258 R CB -0.176 29.951 30.300 -0.289 0.000 0.849 258 R HN 0.834 nan 8.270 nan 0.000 0.435 259 H N -1.898 116.855 119.070 -0.529 0.000 2.747 259 H HA 0.393 4.931 4.556 -0.030 0.000 0.371 259 H C -1.234 173.700 175.328 -0.658 0.000 1.161 259 H CA -0.612 54.949 56.048 -0.811 0.000 1.167 259 H CB 1.539 30.661 29.762 -1.066 0.000 1.732 259 H HN 0.015 nan 8.280 nan 0.000 0.544 260 F N 1.987 121.619 119.950 -0.529 0.000 2.427 260 F HA 0.316 4.822 4.527 -0.036 0.000 0.346 260 F C -0.480 175.195 175.800 -0.209 0.000 1.120 260 F CA -0.766 57.049 58.000 -0.308 0.000 1.033 260 F CB 1.338 40.251 39.000 -0.145 0.000 1.126 260 F HN 0.211 nan 8.300 nan 0.000 0.462 261 W N 1.199 122.727 121.300 0.379 0.000 3.055 261 W HA 0.350 4.993 4.660 -0.027 0.000 0.340 261 W C -0.775 175.920 176.519 0.293 0.000 1.180 261 W CA -1.066 56.459 57.345 0.300 0.000 1.077 261 W CB 1.325 30.948 29.460 0.271 0.000 1.479 261 W HN 0.409 nan 8.180 nan 0.000 0.593 262 N N 0.198 119.183 118.700 0.475 0.000 2.471 262 N HA 0.508 5.229 4.740 -0.032 0.000 0.288 262 N C -0.816 174.761 175.510 0.111 0.000 1.220 262 N CA -0.653 52.525 53.050 0.213 0.000 0.893 262 N CB 1.386 39.966 38.487 0.155 0.000 1.256 262 N HN -0.042 nan 8.380 nan 0.000 0.534 263 R N 0.796 121.290 120.500 -0.010 0.000 2.534 263 R HA 0.467 4.787 4.340 -0.032 0.000 0.301 263 R C -0.964 175.297 176.300 -0.066 0.000 0.961 263 R CA -0.643 55.430 56.100 -0.046 0.000 0.871 263 R CB 1.514 31.778 30.300 -0.059 0.000 1.170 263 R HN 0.595 nan 8.270 nan 0.000 0.446 264 A N 1.066 123.841 122.820 -0.076 0.000 2.371 264 A HA 0.725 5.025 4.320 -0.032 0.000 0.257 264 A C 0.489 178.031 177.584 -0.071 0.000 1.089 264 A CA 0.627 52.623 52.037 -0.069 0.000 0.794 264 A CB 0.495 19.451 19.000 -0.073 0.000 1.029 264 A HN 0.864 nan 8.150 nan 0.000 0.488 265 G N -0.331 108.433 108.800 -0.060 0.000 2.354 265 G HA2 0.457 4.397 3.960 -0.032 0.000 0.582 265 G HA3 0.457 4.397 3.960 -0.032 0.000 0.582 265 G C -0.225 174.645 174.900 -0.051 0.000 1.316 265 G CA -0.082 44.984 45.100 -0.056 0.000 0.995 265 G HN 1.993 nan 8.290 nan 0.000 0.573 266 T N -0.962 113.565 114.554 -0.044 0.000 2.909 266 T HA 0.612 4.943 4.350 -0.032 0.000 0.289 266 T C 0.820 175.494 174.700 -0.043 0.000 1.005 266 T CA -0.632 61.444 62.100 -0.039 0.000 1.084 266 T CB 1.059 69.909 68.868 -0.030 0.000 0.975 266 T HN 0.612 nan 8.240 nan 0.000 0.509 267 M N 3.308 122.883 119.600 -0.042 0.000 2.184 267 M HA 0.237 4.698 4.480 -0.032 0.000 0.351 267 M C 1.652 177.934 176.300 -0.031 0.000 1.395 267 M CA -0.394 54.880 55.300 -0.044 0.000 1.117 267 M CB 0.277 32.849 32.600 -0.047 0.000 1.708 267 M HN 1.083 nan 8.290 nan 0.000 0.468 268 G N 3.522 112.303 108.800 -0.032 0.000 2.453 268 G HA2 -0.091 3.850 3.960 -0.032 0.000 0.215 268 G HA3 -0.091 3.850 3.960 -0.032 0.000 0.215 268 G C 0.251 175.140 174.900 -0.018 0.000 1.201 268 G CA 0.320 45.406 45.100 -0.024 0.000 0.784 268 G HN 0.631 nan 8.290 nan 0.000 0.545 269 D N 1.156 121.544 120.400 -0.019 0.000 2.264 269 D HA 0.340 4.960 4.640 -0.032 0.000 0.250 269 D C -0.142 176.155 176.300 -0.004 0.000 1.113 269 D CA 0.191 54.185 54.000 -0.011 0.000 0.871 269 D CB 1.367 42.160 40.800 -0.013 0.000 1.167 269 D HN -0.001 nan 8.370 nan 0.000 0.447 270 T N 0.618 115.177 114.554 0.008 0.000 2.817 270 T HA 0.196 4.526 4.350 -0.032 0.000 0.293 270 T C 0.691 175.420 174.700 0.048 0.000 0.964 270 T CA -0.751 61.363 62.100 0.024 0.000 1.085 270 T CB 1.137 70.023 68.868 0.030 0.000 0.921 270 T HN 0.037 nan 8.240 nan 0.000 0.502 271 V N 6.289 126.244 119.914 0.067 0.000 2.434 271 V HA 0.090 4.191 4.120 -0.032 0.000 0.281 271 V C -1.791 174.428 176.094 0.208 0.000 1.005 271 V CA -1.380 60.992 62.300 0.121 0.000 1.089 271 V CB -0.702 31.179 31.823 0.097 0.000 0.978 271 V HN 0.755 nan 8.190 nan 0.000 0.474 272 P HA -0.031 nan 4.420 nan 0.000 0.261 272 P C 0.904 178.235 177.300 0.051 0.000 1.173 272 P CA 0.232 63.380 63.100 0.080 0.000 0.760 272 P CB 0.415 32.145 31.700 0.050 0.000 0.783 273 Q N 1.845 121.603 119.800 -0.072 0.000 2.234 273 Q HA -0.131 4.190 4.340 -0.032 0.000 0.206 273 Q C 1.511 177.308 176.000 -0.339 0.000 0.980 273 Q CA 1.916 57.523 55.803 -0.327 0.000 0.869 273 Q CB -0.362 28.244 28.738 -0.220 0.000 0.912 273 Q HN 0.602 nan 8.270 nan 0.000 0.436 274 S N -0.728 114.884 115.700 -0.148 0.000 2.727 274 S HA 0.059 4.510 4.470 -0.032 0.000 0.226 274 S C 1.400 175.966 174.600 -0.056 0.000 0.963 274 S CA 0.164 58.303 58.200 -0.101 0.000 0.950 274 S CB -0.137 63.033 63.200 -0.050 0.000 0.779 274 S HN 0.276 nan 8.310 nan 0.000 0.532 275 L N 0.289 121.495 121.223 -0.027 0.000 2.808 275 L HA 0.436 4.757 4.340 -0.032 0.000 0.246 275 L C -0.127 176.874 176.870 0.218 0.000 1.153 275 L CA -0.494 54.408 54.840 0.103 0.000 0.956 275 L CB 0.110 42.270 42.059 0.168 0.000 1.270 275 L HN 0.603 nan 8.230 nan 0.000 0.528 276 Y N -2.754 117.552 120.300 0.011 0.000 2.750 276 Y HA 0.605 5.136 4.550 -0.032 0.000 0.335 276 Y C -1.263 174.643 175.900 0.011 0.000 1.252 276 Y CA -1.646 56.462 58.100 0.014 0.000 1.064 276 Y CB 0.884 39.355 38.460 0.018 0.000 1.321 276 Y HN -0.315 nan 8.280 nan 0.000 0.451 277 I N 2.400 123.094 120.570 0.208 0.000 2.389 277 I HA 0.354 4.505 4.170 -0.032 0.000 0.288 277 I C -0.191 176.047 176.117 0.203 0.000 0.999 277 I CA -1.430 59.924 61.300 0.090 0.000 1.129 277 I CB 1.317 39.358 38.000 0.069 0.000 1.288 277 I HN 0.647 nan 8.210 nan 0.000 0.444 278 K N 3.308 123.783 120.400 0.125 0.000 2.469 278 K HA 0.320 4.620 4.320 -0.032 0.000 0.274 278 K C 0.614 177.284 176.600 0.115 0.000 0.983 278 K CA 0.160 56.552 56.287 0.175 0.000 0.974 278 K CB 0.944 33.501 32.500 0.094 0.000 0.913 278 K HN 0.910 nan 8.250 nan 0.000 0.493 279 G N 0.556 109.420 108.800 0.108 0.000 3.119 279 G HA2 0.506 4.447 3.960 -0.032 0.000 0.206 279 G HA3 0.506 4.447 3.960 -0.032 0.000 0.206 279 G C -0.781 174.150 174.900 0.052 0.000 1.313 279 G CA -0.426 44.714 45.100 0.068 0.000 1.010 279 G HN 0.597 nan 8.290 nan 0.000 0.578 280 T N -3.428 111.149 114.554 0.039 0.000 2.907 280 T HA 0.716 5.047 4.350 -0.032 0.000 0.290 280 T C 0.787 175.502 174.700 0.026 0.000 1.066 280 T CA 0.467 62.585 62.100 0.031 0.000 1.012 280 T CB 1.280 70.163 68.868 0.025 0.000 1.184 280 T HN 2.342 nan 8.240 nan 0.000 0.522 281 G N 1.645 110.458 108.800 0.022 0.000 2.564 281 G HA2 -0.335 3.606 3.960 -0.032 0.000 0.273 281 G HA3 -0.335 3.606 3.960 -0.032 0.000 0.273 281 G C 0.958 175.869 174.900 0.017 0.000 1.242 281 G CA 0.977 46.088 45.100 0.018 0.000 0.951 281 G HN 1.592 nan 8.290 nan 0.000 0.564 282 M N -0.726 118.882 119.600 0.015 0.000 2.144 282 M HA 0.036 4.496 4.480 -0.032 0.000 0.260 282 M C 2.221 178.528 176.300 0.011 0.000 1.067 282 M CA 2.593 57.900 55.300 0.011 0.000 1.095 282 M CB -0.306 32.301 32.600 0.011 0.000 1.365 282 M HN 0.420 nan 8.290 nan 0.000 0.406 283 R N 0.735 121.245 120.500 0.017 0.000 2.346 283 R HA 0.164 4.485 4.340 -0.032 0.000 0.199 283 R C 2.107 178.426 176.300 0.031 0.000 1.015 283 R CA 0.437 56.548 56.100 0.018 0.000 1.058 283 R CB -0.254 30.060 30.300 0.024 0.000 0.921 283 R HN 0.628 nan 8.270 nan 0.000 0.475 284 A N 0.080 122.920 122.820 0.034 0.000 1.872 284 A HA -0.035 4.265 4.320 -0.032 0.000 0.214 284 A C 1.172 178.799 177.584 0.072 0.000 1.187 284 A CA 0.987 53.056 52.037 0.053 0.000 0.614 284 A CB 0.089 19.114 19.000 0.040 0.000 0.826 284 A HN 0.211 nan 8.150 nan 0.000 0.442 285 S N 0.378 116.100 115.700 0.037 0.000 2.472 285 S HA 0.553 5.004 4.470 -0.032 0.000 0.303 285 S C -2.787 171.782 174.600 -0.051 0.000 1.099 285 S CA -1.798 56.417 58.200 0.026 0.000 1.077 285 S CB 1.085 64.299 63.200 0.025 0.000 1.031 285 S HN 0.270 nan 8.310 nan 0.000 0.487 286 P HA 0.231 nan 4.420 nan 0.000 0.268 286 P C 0.498 177.726 177.300 -0.119 0.000 1.205 286 P CA -0.163 62.798 63.100 -0.231 0.000 0.771 286 P CB 0.341 31.780 31.700 -0.436 0.000 0.858 287 G N 1.243 109.985 108.800 -0.095 0.000 2.666 287 G HA2 0.192 4.133 3.960 -0.032 0.000 0.207 287 G HA3 0.192 4.133 3.960 -0.032 0.000 0.207 287 G C -0.270 174.579 174.900 -0.085 0.000 1.481 287 G CA -0.399 44.663 45.100 -0.064 0.000 1.071 287 G HN 0.597 nan 8.290 nan 0.000 0.572 288 S N -1.802 113.845 115.700 -0.089 0.000 2.549 288 S HA 0.240 4.691 4.470 -0.032 0.000 0.279 288 S C 0.246 174.682 174.600 -0.272 0.000 1.321 288 S CA -0.623 57.487 58.200 -0.151 0.000 1.054 288 S CB 0.074 63.193 63.200 -0.137 0.000 0.899 288 S HN 0.520 nan 8.310 nan 0.000 0.497 289 C N 5.098 124.201 119.300 -0.328 0.000 2.859 289 C HA 0.384 4.825 4.460 -0.032 0.000 0.256 289 C C -0.379 174.269 174.990 -0.571 0.000 1.660 289 C CA -0.729 58.002 59.018 -0.479 0.000 1.755 289 C CB -1.239 26.409 27.740 -0.153 0.000 3.127 289 C HN 0.623 nan 8.230 nan 0.000 0.494 290 V N 1.747 121.314 119.914 -0.579 0.000 2.284 290 V HA 0.363 4.464 4.120 -0.032 0.000 0.274 290 V C -0.745 175.132 176.094 -0.362 0.000 1.023 290 V CA -0.351 61.749 62.300 -0.333 0.000 0.808 290 V CB -0.162 31.564 31.823 -0.162 0.000 1.035 290 V HN 0.462 nan 8.190 nan 0.000 0.445 291 Y N 2.175 122.499 120.300 0.041 0.000 2.352 291 Y HA 0.697 5.228 4.550 -0.031 0.000 0.326 291 Y C 0.731 176.678 175.900 0.079 0.000 1.166 291 Y CA -0.588 57.552 58.100 0.066 0.000 1.182 291 Y CB 2.041 40.507 38.460 0.011 0.000 1.216 291 Y HN 0.631 nan 8.280 nan 0.000 0.474 292 S N 2.564 118.445 115.700 0.302 0.000 2.603 292 S HA 0.566 5.016 4.470 -0.032 0.000 0.274 292 S C -3.361 171.405 174.600 0.275 0.000 1.168 292 S CA -1.429 56.923 58.200 0.255 0.000 0.963 292 S CB 2.333 65.717 63.200 0.306 0.000 1.078 292 S HN 0.390 nan 8.310 nan 0.000 0.477 293 P HA 0.442 nan 4.420 nan 0.000 0.285 293 P C -0.480 176.818 177.300 -0.004 0.000 1.269 293 P CA -0.558 62.581 63.100 0.066 0.000 0.844 293 P CB 1.484 33.192 31.700 0.014 0.000 1.094 294 S N 1.831 117.465 115.700 -0.109 0.000 2.513 294 S HA 0.434 4.884 4.470 -0.032 0.000 0.276 294 S C -1.975 172.504 174.600 -0.203 0.000 1.254 294 S CA -1.235 56.915 58.200 -0.083 0.000 1.053 294 S CB 0.202 63.342 63.200 -0.100 0.000 0.958 294 S HN 0.346 nan 8.310 nan 0.000 0.491 295 P HA 0.377 nan 4.420 nan 0.000 0.277 295 P C -0.468 176.665 177.300 -0.278 0.000 1.276 295 P CA -0.482 62.473 63.100 -0.242 0.000 0.788 295 P CB 0.817 32.408 31.700 -0.183 0.000 1.114 296 S N -1.610 113.898 115.700 -0.320 0.000 2.639 296 S HA 0.465 4.915 4.470 -0.032 0.000 0.319 296 S C -0.797 173.686 174.600 -0.195 0.000 0.991 296 S CA -0.592 57.398 58.200 -0.350 0.000 0.858 296 S CB -0.326 62.440 63.200 -0.724 0.000 1.068 296 S HN 0.696 nan 8.310 nan 0.000 0.458 297 G N 2.629 111.446 108.800 0.029 0.000 2.338 297 G HA2 0.526 4.467 3.960 -0.032 0.000 0.298 297 G HA3 0.526 4.467 3.960 -0.032 0.000 0.298 297 G C 0.546 175.583 174.900 0.229 0.000 1.140 297 G CA 0.009 45.199 45.100 0.149 0.000 0.860 297 G HN 0.795 nan 8.290 nan 0.000 0.470 298 S N 1.326 117.213 115.700 0.312 0.000 2.184 298 S HA 0.141 4.592 4.470 -0.032 0.000 0.202 298 S C 1.038 175.726 174.600 0.145 0.000 1.373 298 S CA -0.326 58.036 58.200 0.270 0.000 1.117 298 S CB -0.212 63.071 63.200 0.140 0.000 0.715 298 S HN 0.372 nan 8.310 nan 0.000 0.427 299 I N 1.078 121.698 120.570 0.083 0.000 2.710 299 I HA 0.121 4.272 4.170 -0.032 0.000 0.286 299 I C -0.044 176.108 176.117 0.059 0.000 1.181 299 I CA 0.477 61.811 61.300 0.057 0.000 1.430 299 I CB 0.672 38.688 38.000 0.026 0.000 1.367 299 I HN 0.209 nan 8.210 nan 0.000 0.577 300 V N 6.897 126.845 119.914 0.055 0.000 2.347 300 V HA 0.577 4.677 4.120 -0.032 0.000 0.280 300 V C -0.154 175.961 176.094 0.034 0.000 1.021 300 V CA 0.095 62.426 62.300 0.051 0.000 0.847 300 V CB 1.432 33.291 31.823 0.060 0.000 0.990 300 V HN 0.861 nan 8.190 nan 0.000 0.444 301 T N 3.160 117.730 114.554 0.026 0.000 2.916 301 T HA 0.405 4.736 4.350 -0.032 0.000 0.292 301 T C 1.175 175.882 174.700 0.011 0.000 1.055 301 T CA 0.148 62.258 62.100 0.016 0.000 1.009 301 T CB 1.945 70.819 68.868 0.010 0.000 1.118 301 T HN 1.012 nan 8.240 nan 0.000 0.497 302 S N 1.688 117.393 115.700 0.008 0.000 2.428 302 S HA -0.057 4.394 4.470 -0.032 0.000 0.230 302 S C 1.297 175.896 174.600 -0.003 0.000 1.014 302 S CA 0.851 59.054 58.200 0.004 0.000 0.957 302 S CB -0.338 62.864 63.200 0.003 0.000 0.784 302 S HN 0.779 nan 8.310 nan 0.000 0.499 303 D N 2.561 122.959 120.400 -0.003 0.000 2.182 303 D HA -0.080 4.541 4.640 -0.032 0.000 0.201 303 D C 1.602 177.897 176.300 -0.010 0.000 0.986 303 D CA 1.683 55.680 54.000 -0.006 0.000 0.847 303 D CB -0.322 40.475 40.800 -0.005 0.000 0.942 303 D HN 0.699 nan 8.370 nan 0.000 0.467 304 S N -0.299 115.395 115.700 -0.010 0.000 2.574 304 S HA 0.156 4.607 4.470 -0.032 0.000 0.242 304 S C 0.512 175.090 174.600 -0.037 0.000 0.982 304 S CA -0.623 57.566 58.200 -0.018 0.000 0.977 304 S CB 0.595 63.788 63.200 -0.011 0.000 0.814 304 S HN -0.085 nan 8.310 nan 0.000 0.464 305 Q N 0.953 120.731 119.800 -0.036 0.000 2.373 305 Q HA 0.454 4.775 4.340 -0.032 0.000 0.255 305 Q C 0.378 176.311 176.000 -0.112 0.000 0.980 305 Q CA -0.141 55.626 55.803 -0.061 0.000 0.882 305 Q CB 1.018 29.744 28.738 -0.021 0.000 1.249 305 Q HN 0.385 nan 8.270 nan 0.000 0.438 306 L N 2.322 123.380 121.223 -0.276 0.000 2.701 306 L HA 0.424 4.744 4.340 -0.032 0.000 0.238 306 L C -0.651 175.997 176.870 -0.371 0.000 1.106 306 L CA 0.373 54.983 54.840 -0.383 0.000 0.898 306 L CB 0.316 41.966 42.059 -0.681 0.000 1.188 306 L HN 0.622 nan 8.230 nan 0.000 0.508 307 F N -0.982 119.026 119.950 0.096 0.000 2.544 307 F HA 0.304 4.814 4.527 -0.028 0.000 0.378 307 F C 1.424 177.213 175.800 -0.017 0.000 1.112 307 F CA -0.756 57.284 58.000 0.066 0.000 1.115 307 F CB 0.337 39.351 39.000 0.024 0.000 1.436 307 F HN -0.151 nan 8.300 nan 0.000 0.496 308 N N -0.650 118.164 118.700 0.191 0.000 2.815 308 N HA -0.228 4.493 4.740 -0.032 0.000 0.247 308 N C -1.057 174.414 175.510 -0.065 0.000 1.030 308 N CA 0.750 53.813 53.050 0.022 0.000 0.881 308 N CB -0.729 37.770 38.487 0.020 0.000 1.134 308 N HN 0.389 nan 8.380 nan 0.000 0.582 309 K N 0.449 120.777 120.400 -0.120 0.000 2.259 309 K HA 0.488 4.788 4.320 -0.032 0.000 0.249 309 K C -2.570 173.691 176.600 -0.563 0.000 0.942 309 K CA -1.630 54.462 56.287 -0.325 0.000 0.816 309 K CB 2.175 34.437 32.500 -0.396 0.000 1.155 309 K HN -0.120 nan 8.250 nan 0.000 0.428 310 P HA 0.225 nan 4.420 nan 0.000 0.282 310 P C -1.402 175.175 177.300 -1.205 0.000 1.259 310 P CA -0.421 62.181 63.100 -0.828 0.000 0.826 310 P CB 0.725 31.952 31.700 -0.788 0.000 1.064 311 Y N -0.529 119.285 120.300 -0.809 0.000 2.457 311 Y HA 0.367 4.896 4.550 -0.035 0.000 0.343 311 Y C -0.589 174.862 175.900 -0.749 0.000 0.994 311 Y CA -0.489 57.244 58.100 -0.612 0.000 1.031 311 Y CB 1.797 40.187 38.460 -0.116 0.000 1.246 311 Y HN 0.349 nan 8.280 nan 0.000 0.449 312 W N 4.710 126.121 121.300 0.185 0.000 2.376 312 W HA 0.624 5.265 4.660 -0.031 0.000 0.312 312 W C -0.996 175.657 176.519 0.223 0.000 1.060 312 W CA -0.932 56.491 57.345 0.131 0.000 1.221 312 W CB 0.873 30.416 29.460 0.139 0.000 1.281 312 W HN 0.278 nan 8.180 nan 0.000 0.456 313 L N 5.653 127.065 121.223 0.314 0.000 2.395 313 L HA 0.113 4.434 4.340 -0.032 0.000 0.268 313 L C 1.760 178.808 176.870 0.297 0.000 1.223 313 L CA -0.615 54.402 54.840 0.295 0.000 1.093 313 L CB -0.710 41.392 42.059 0.070 0.000 1.349 313 L HN 0.647 nan 8.230 nan 0.000 0.427 314 H N 1.599 120.802 119.070 0.221 0.000 2.270 314 H HA 0.003 4.540 4.556 -0.032 0.000 0.299 314 H C -0.029 175.374 175.328 0.125 0.000 1.077 314 H CA 0.785 56.935 56.048 0.171 0.000 1.294 314 H CB -0.059 29.803 29.762 0.167 0.000 1.371 314 H HN 0.408 nan 8.280 nan 0.000 0.491 315 K N 0.306 120.312 120.400 -0.658 0.000 2.656 315 K HA 0.576 4.877 4.320 -0.032 0.000 0.253 315 K C -0.865 175.537 176.600 -0.331 0.000 1.002 315 K CA -0.020 56.054 56.287 -0.354 0.000 0.880 315 K CB 2.896 35.270 32.500 -0.211 0.000 1.232 315 K HN 0.454 nan 8.250 nan 0.000 0.456 316 A N 1.827 124.582 122.820 -0.108 0.000 2.536 316 A HA -0.061 4.240 4.320 -0.032 0.000 0.234 316 A C 1.246 178.857 177.584 0.045 0.000 1.076 316 A CA 0.420 52.477 52.037 0.034 0.000 0.769 316 A CB 0.262 19.322 19.000 0.100 0.000 1.020 316 A HN 0.883 nan 8.150 nan 0.000 0.508 317 Q N 1.316 121.177 119.800 0.102 0.000 2.096 317 Q HA 0.226 4.546 4.340 -0.032 0.000 0.197 317 Q C 1.116 177.141 176.000 0.041 0.000 0.964 317 Q CA 1.354 57.196 55.803 0.066 0.000 0.838 317 Q CB -0.760 28.023 28.738 0.076 0.000 0.906 317 Q HN 0.811 nan 8.270 nan 0.000 0.444 318 G N -0.588 108.266 108.800 0.090 0.000 2.546 318 G HA2 0.119 4.060 3.960 -0.032 0.000 0.239 318 G HA3 0.119 4.060 3.960 -0.032 0.000 0.239 318 G C -0.108 174.822 174.900 0.050 0.000 1.476 318 G CA 0.041 45.172 45.100 0.052 0.000 1.064 318 G HN 0.452 nan 8.290 nan 0.000 0.561 319 H N -1.078 118.104 119.070 0.186 0.000 2.520 319 H HA 0.114 4.651 4.556 -0.031 0.000 0.279 319 H C 0.762 176.221 175.328 0.218 0.000 0.990 319 H CA -0.166 55.998 56.048 0.194 0.000 1.288 319 H CB 0.404 30.305 29.762 0.233 0.000 1.446 319 H HN 0.229 nan 8.280 nan 0.000 0.538 320 N N 1.479 120.420 118.700 0.402 0.000 2.430 320 N HA -0.080 4.641 4.740 -0.032 0.000 0.265 320 N C -0.772 174.846 175.510 0.180 0.000 1.100 320 N CA 0.139 53.398 53.050 0.348 0.000 0.961 320 N CB 0.440 39.223 38.487 0.493 0.000 1.075 320 N HN 0.255 nan 8.380 nan 0.000 0.478 321 N N 2.930 121.635 118.700 0.008 0.000 3.271 321 N HA 0.144 4.865 4.740 -0.032 0.000 0.303 321 N C 0.483 175.775 175.510 -0.363 0.000 1.415 321 N CA 0.309 53.285 53.050 -0.124 0.000 1.159 321 N CB -0.446 37.997 38.487 -0.074 0.000 1.432 321 N HN 0.855 nan 8.380 nan 0.000 0.521 322 G N 0.232 108.521 108.800 -0.851 0.000 2.148 322 G HA2 -0.264 3.676 3.960 -0.032 0.000 0.254 322 G HA3 -0.264 3.676 3.960 -0.032 0.000 0.254 322 G C 0.102 174.629 174.900 -0.623 0.000 0.981 322 G CA 0.240 44.535 45.100 -1.342 0.000 0.670 322 G HN 0.331 nan 8.290 nan 0.000 0.528 323 V N 0.985 120.648 119.914 -0.419 0.000 2.470 323 V HA 0.237 4.338 4.120 -0.032 0.000 0.276 323 V C 1.201 177.082 176.094 -0.354 0.000 1.040 323 V CA -0.016 62.020 62.300 -0.441 0.000 1.008 323 V CB 1.006 32.392 31.823 -0.729 0.000 0.990 323 V HN 0.435 nan 8.190 nan 0.000 0.477 324 C N 5.876 125.073 119.300 -0.172 0.000 2.145 324 C HA 0.282 4.723 4.460 -0.032 0.000 0.374 324 C C 0.399 175.425 174.990 0.061 0.000 1.035 324 C CA -1.391 57.654 59.018 0.046 0.000 1.431 324 C CB -1.834 25.979 27.740 0.121 0.000 1.789 324 C HN 0.859 nan 8.230 nan 0.000 0.483 325 W N 1.898 123.349 121.300 0.252 0.000 2.193 325 W HA 0.257 4.897 4.660 -0.032 0.000 0.338 325 W C 1.208 177.905 176.519 0.296 0.000 1.310 325 W CA 0.352 57.833 57.345 0.226 0.000 1.243 325 W CB -0.086 29.520 29.460 0.243 0.000 1.165 325 W HN 0.799 nan 8.180 nan 0.000 0.566 326 H N 0.373 119.632 119.070 0.314 0.000 3.237 326 H HA -0.251 4.285 4.556 -0.032 0.000 0.231 326 H C 0.302 175.712 175.328 0.137 0.000 1.148 326 H CA 1.033 57.185 56.048 0.174 0.000 1.155 326 H CB -1.935 27.928 29.762 0.169 0.000 1.210 326 H HN 0.539 nan 8.280 nan 0.000 0.317 327 N N 0.174 119.001 118.700 0.212 0.000 2.705 327 N HA -0.216 4.505 4.740 -0.032 0.000 0.255 327 N C -0.233 175.312 175.510 0.058 0.000 1.008 327 N CA 1.505 54.626 53.050 0.119 0.000 0.742 327 N CB -0.626 37.907 38.487 0.076 0.000 0.906 327 N HN 0.735 nan 8.380 nan 0.000 0.541 328 Q N -0.697 119.165 119.800 0.103 0.000 2.528 328 Q HA 0.799 5.120 4.340 -0.032 0.000 0.289 328 Q C -1.125 174.896 176.000 0.035 0.000 1.091 328 Q CA -0.875 54.944 55.803 0.028 0.000 0.797 328 Q CB 2.447 31.267 28.738 0.136 0.000 1.466 328 Q HN 0.243 nan 8.270 nan 0.000 0.436 329 L N 0.886 122.042 121.223 -0.112 0.000 2.592 329 L HA 0.516 4.837 4.340 -0.032 0.000 0.258 329 L C -2.126 174.629 176.870 -0.190 0.000 0.926 329 L CA -0.135 54.706 54.840 0.001 0.000 0.885 329 L CB 1.659 43.698 42.059 -0.033 0.000 1.380 329 L HN 0.495 nan 8.230 nan 0.000 0.415 330 F N 4.322 124.208 119.950 -0.106 0.000 2.467 330 F HA 0.706 5.213 4.527 -0.033 0.000 0.336 330 F C -0.187 175.587 175.800 -0.044 0.000 1.123 330 F CA -0.835 57.073 58.000 -0.154 0.000 0.964 330 F CB 2.115 40.942 39.000 -0.288 0.000 1.136 330 F HN 0.089 nan 8.300 nan 0.000 0.447 331 V N 2.798 122.820 119.914 0.181 0.000 2.350 331 V HA 0.401 4.502 4.120 -0.032 0.000 0.285 331 V C -0.323 175.900 176.094 0.215 0.000 1.014 331 V CA -0.636 61.809 62.300 0.241 0.000 0.831 331 V CB 1.474 33.489 31.823 0.320 0.000 1.000 331 V HN 0.776 nan 8.190 nan 0.000 0.433 332 T N 4.829 119.484 114.554 0.168 0.000 2.767 332 T HA 0.697 5.028 4.350 -0.032 0.000 0.284 332 T C -0.280 174.540 174.700 0.199 0.000 0.973 332 T CA -0.352 61.832 62.100 0.140 0.000 0.996 332 T CB 1.579 70.509 68.868 0.103 0.000 0.927 332 T HN 0.359 nan 8.240 nan 0.000 0.456 333 V N 3.339 123.361 119.914 0.181 0.000 2.925 333 V HA 0.712 4.813 4.120 -0.032 0.000 0.311 333 V C -0.821 175.388 176.094 0.191 0.000 1.104 333 V CA -0.790 61.641 62.300 0.219 0.000 0.954 333 V CB 2.495 34.441 31.823 0.204 0.000 1.022 333 V HN 0.697 nan 8.190 nan 0.000 0.427 334 V N 2.322 122.372 119.914 0.227 0.000 2.668 334 V HA 0.602 4.703 4.120 -0.032 0.000 0.304 334 V C -1.503 174.743 176.094 0.253 0.000 1.071 334 V CA -0.419 61.961 62.300 0.132 0.000 0.894 334 V CB 1.991 33.800 31.823 -0.023 0.000 1.008 334 V HN 1.023 nan 8.190 nan 0.000 0.425 335 D N 2.266 122.790 120.400 0.206 0.000 2.478 335 D HA 0.379 5.000 4.640 -0.032 0.000 0.240 335 D C 0.538 176.887 176.300 0.082 0.000 1.364 335 D CA 0.186 54.336 54.000 0.249 0.000 0.987 335 D CB 1.988 42.998 40.800 0.350 0.000 1.328 335 D HN 0.630 nan 8.370 nan 0.000 0.584 336 T N -0.451 114.119 114.554 0.027 0.000 3.105 336 T HA 0.045 4.376 4.350 -0.032 0.000 0.253 336 T C 1.404 176.093 174.700 -0.019 0.000 1.047 336 T CA 0.549 62.578 62.100 -0.119 0.000 0.944 336 T CB -0.101 68.675 68.868 -0.153 0.000 1.016 336 T HN 0.319 nan 8.240 nan 0.000 0.544 337 T N -0.217 114.365 114.554 0.047 0.000 3.148 337 T HA 0.234 4.565 4.350 -0.032 0.000 0.253 337 T C 0.886 175.614 174.700 0.046 0.000 1.134 337 T CA -0.314 61.820 62.100 0.058 0.000 1.051 337 T CB -0.315 68.593 68.868 0.067 0.000 0.959 337 T HN 0.379 nan 8.240 nan 0.000 0.525 338 R N 1.393 121.914 120.500 0.036 0.000 2.629 338 R HA 0.295 4.615 4.340 -0.032 0.000 0.277 338 R C 0.201 176.551 176.300 0.083 0.000 1.637 338 R CA -0.033 56.097 56.100 0.050 0.000 1.663 338 R CB 0.888 31.209 30.300 0.034 0.000 1.228 338 R HN 0.416 nan 8.270 nan 0.000 0.632 339 S N -1.630 114.082 115.700 0.019 0.000 2.663 339 S HA 0.003 4.454 4.470 -0.032 0.000 0.243 339 S C 0.636 175.156 174.600 -0.132 0.000 1.009 339 S CA -0.572 57.567 58.200 -0.102 0.000 0.988 339 S CB 0.281 63.390 63.200 -0.151 0.000 0.896 339 S HN 0.309 nan 8.310 nan 0.000 0.502 340 T N 2.078 116.631 114.554 -0.002 0.000 2.867 340 T HA 0.191 4.522 4.350 -0.032 0.000 0.297 340 T C -0.273 174.430 174.700 0.006 0.000 0.989 340 T CA -0.268 61.836 62.100 0.007 0.000 1.159 340 T CB -0.304 68.588 68.868 0.040 0.000 0.928 340 T HN 0.445 nan 8.240 nan 0.000 0.538 341 N N 2.971 121.651 118.700 -0.033 0.000 2.457 341 N HA 0.337 5.057 4.740 -0.032 0.000 0.250 341 N C -0.126 175.393 175.510 0.014 0.000 0.982 341 N CA -0.743 52.290 53.050 -0.029 0.000 0.941 341 N CB 0.949 39.376 38.487 -0.101 0.000 1.120 341 N HN 0.517 nan 8.380 nan 0.000 0.505 342 L N 1.657 122.906 121.223 0.043 0.000 2.506 342 L HA 0.058 4.379 4.340 -0.032 0.000 0.281 342 L C 0.552 177.443 176.870 0.036 0.000 1.228 342 L CA 0.387 55.250 54.840 0.039 0.000 0.850 342 L CB 0.014 42.097 42.059 0.041 0.000 1.110 342 L HN 0.451 nan 8.230 nan 0.000 0.496 343 T N 4.035 118.615 114.554 0.045 0.000 2.786 343 T HA 0.670 5.000 4.350 -0.032 0.000 0.283 343 T C -0.255 174.493 174.700 0.079 0.000 0.992 343 T CA -0.292 61.845 62.100 0.061 0.000 0.954 343 T CB 1.034 69.934 68.868 0.053 0.000 0.934 343 T HN 0.252 nan 8.240 nan 0.000 0.440 344 I N 2.978 123.619 120.570 0.118 0.000 2.689 344 I HA 0.700 4.851 4.170 -0.032 0.000 0.299 344 I C -0.337 175.909 176.117 0.216 0.000 1.059 344 I CA -0.754 60.623 61.300 0.128 0.000 1.055 344 I CB 1.965 40.014 38.000 0.082 0.000 1.243 344 I HN 0.793 nan 8.210 nan 0.000 0.425 345 C N 3.167 122.589 119.300 0.204 0.000 2.931 345 C HA 0.953 5.394 4.460 -0.032 0.000 0.370 345 C C -0.428 174.712 174.990 0.250 0.000 1.071 345 C CA -0.665 58.523 59.018 0.284 0.000 1.266 345 C CB 0.370 28.278 27.740 0.280 0.000 1.691 345 C HN 0.983 nan 8.230 nan 0.000 0.511 346 A N 2.551 125.513 122.820 0.237 0.000 2.354 346 A HA 0.987 5.288 4.320 -0.032 0.000 0.321 346 A C 0.095 177.680 177.584 0.001 0.000 1.125 346 A CA 0.087 52.191 52.037 0.112 0.000 0.799 346 A CB 1.354 20.389 19.000 0.058 0.000 1.293 346 A HN 2.161 nan 8.150 nan 0.000 0.452 347 S N -0.216 115.365 115.700 -0.199 0.000 2.646 347 S HA 0.440 4.890 4.470 -0.032 0.000 0.276 347 S C 0.671 175.111 174.600 -0.267 0.000 1.222 347 S CA 0.289 58.178 58.200 -0.518 0.000 1.014 347 S CB 1.121 63.888 63.200 -0.722 0.000 0.991 347 S HN 0.607 nan 8.310 nan 0.000 0.533 348 T N 1.140 115.530 114.554 -0.273 0.000 2.896 348 T HA 0.033 4.364 4.350 -0.032 0.000 0.263 348 T C 0.467 175.093 174.700 -0.124 0.000 1.050 348 T CA 0.958 62.974 62.100 -0.140 0.000 1.140 348 T CB -0.200 68.602 68.868 -0.110 0.000 0.877 348 T HN 0.574 nan 8.240 nan 0.000 0.457 349 Q N 1.209 120.910 119.800 -0.164 0.000 2.293 349 Q HA 0.333 4.653 4.340 -0.032 0.000 0.251 349 Q C 1.272 177.214 176.000 -0.097 0.000 0.930 349 Q CA -0.068 55.669 55.803 -0.111 0.000 0.893 349 Q CB 1.383 30.057 28.738 -0.106 0.000 1.215 349 Q HN 0.139 nan 8.270 nan 0.000 0.425 350 S N 2.696 118.361 115.700 -0.059 0.000 2.345 350 S HA -0.055 4.396 4.470 -0.032 0.000 0.220 350 S C -0.784 173.795 174.600 -0.034 0.000 1.031 350 S CA 0.901 59.075 58.200 -0.043 0.000 0.996 350 S CB -0.686 62.497 63.200 -0.028 0.000 0.882 350 S HN 0.503 nan 8.310 nan 0.000 0.445 351 P HA 0.125 nan 4.420 nan 0.000 0.222 351 P C -0.283 177.013 177.300 -0.007 0.000 1.147 351 P CA 0.560 63.653 63.100 -0.012 0.000 0.790 351 P CB -0.047 31.649 31.700 -0.007 0.000 0.780 352 V N -1.115 118.783 119.914 -0.026 0.000 4.700 352 V HA -0.106 3.995 4.120 -0.032 0.000 0.388 352 V C -1.993 174.120 176.094 0.032 0.000 0.654 352 V CA -0.957 61.335 62.300 -0.013 0.000 1.587 352 V CB -2.288 29.549 31.823 0.023 0.000 1.932 352 V HN 0.287 nan 8.190 nan 0.000 0.480 353 P HA 0.082 nan 4.420 nan 0.000 0.264 353 P C 1.159 178.523 177.300 0.106 0.000 1.173 353 P CA 0.952 64.086 63.100 0.058 0.000 0.761 353 P CB 0.782 32.510 31.700 0.047 0.000 0.794 354 G N 1.025 109.876 108.800 0.085 0.000 2.985 354 G HA2 -0.013 3.928 3.960 -0.032 0.000 0.209 354 G HA3 -0.013 3.928 3.960 -0.032 0.000 0.209 354 G C 0.522 175.486 174.900 0.106 0.000 1.165 354 G CA 0.183 45.337 45.100 0.091 0.000 0.776 354 G HN 0.568 nan 8.290 nan 0.000 0.541 355 Q N 0.037 119.907 119.800 0.117 0.000 2.333 355 Q HA 0.463 4.784 4.340 -0.032 0.000 0.268 355 Q C -1.374 174.734 176.000 0.181 0.000 1.007 355 Q CA -1.124 54.754 55.803 0.125 0.000 0.810 355 Q CB 1.119 29.906 28.738 0.082 0.000 1.264 355 Q HN 0.227 nan 8.270 nan 0.000 0.452 356 Y N 3.053 123.394 120.300 0.069 0.000 2.425 356 Y HA 0.404 4.935 4.550 -0.032 0.000 0.331 356 Y C -0.836 175.110 175.900 0.077 0.000 1.157 356 Y CA 0.434 58.575 58.100 0.069 0.000 1.372 356 Y CB 0.905 39.361 38.460 -0.007 0.000 1.253 356 Y HN 0.693 nan 8.280 nan 0.000 0.536 357 D N 4.510 124.501 120.400 -0.682 0.000 2.354 357 D HA 0.289 4.910 4.640 -0.032 0.000 0.230 357 D C 0.306 176.291 176.300 -0.524 0.000 1.361 357 D CA 0.198 53.899 54.000 -0.498 0.000 0.992 357 D CB 1.048 41.769 40.800 -0.133 0.000 1.409 357 D HN 0.716 nan 8.370 nan 0.000 0.573 358 A N 2.450 124.879 122.820 -0.652 0.000 1.971 358 A HA -0.245 4.056 4.320 -0.032 0.000 0.222 358 A C 2.031 179.593 177.584 -0.037 0.000 1.182 358 A CA 2.778 54.639 52.037 -0.293 0.000 0.649 358 A CB -1.009 17.924 19.000 -0.112 0.000 0.818 358 A HN 0.691 nan 8.150 nan 0.000 0.458 359 T N -2.091 112.440 114.554 -0.038 0.000 2.929 359 T HA -0.079 4.252 4.350 -0.032 0.000 0.271 359 T C 1.304 176.027 174.700 0.038 0.000 1.085 359 T CA 1.541 63.645 62.100 0.006 0.000 1.125 359 T CB -0.384 68.476 68.868 -0.013 0.000 0.874 359 T HN 0.597 nan 8.240 nan 0.000 0.494 360 K N 0.397 120.844 120.400 0.078 0.000 2.504 360 K HA 0.286 4.587 4.320 -0.032 0.000 0.199 360 K C -0.906 175.621 176.600 -0.121 0.000 1.028 360 K CA -0.138 56.143 56.287 -0.010 0.000 1.164 360 K CB 0.040 32.502 32.500 -0.063 0.000 0.877 360 K HN 0.363 nan 8.250 nan 0.000 0.508 361 F N 0.969 120.898 119.950 -0.035 0.000 2.547 361 F HA 0.340 4.848 4.527 -0.032 0.000 0.316 361 F C -0.073 175.736 175.800 0.014 0.000 1.121 361 F CA -1.073 56.934 58.000 0.011 0.000 0.911 361 F CB 1.626 40.645 39.000 0.031 0.000 1.179 361 F HN -0.352 nan 8.300 nan 0.000 0.443 362 K N 2.145 122.659 120.400 0.191 0.000 2.183 362 K HA 0.441 4.742 4.320 -0.032 0.000 0.274 362 K C -0.739 175.930 176.600 0.116 0.000 1.009 362 K CA -0.931 55.407 56.287 0.085 0.000 0.888 362 K CB 1.472 34.028 32.500 0.095 0.000 1.078 362 K HN 0.481 nan 8.250 nan 0.000 0.459 363 Q N 2.229 121.999 119.800 -0.050 0.000 2.290 363 Q HA 0.322 4.643 4.340 -0.032 0.000 0.259 363 Q C -1.586 174.331 176.000 -0.139 0.000 0.941 363 Q CA -0.178 55.634 55.803 0.015 0.000 0.912 363 Q CB 0.794 29.544 28.738 0.019 0.000 1.244 363 Q HN 0.363 nan 8.270 nan 0.000 0.441 364 Y N -0.147 120.186 120.300 0.054 0.000 2.598 364 Y HA 0.701 5.231 4.550 -0.033 0.000 0.340 364 Y C -0.119 175.784 175.900 0.005 0.000 1.038 364 Y CA -0.971 57.148 58.100 0.032 0.000 1.100 364 Y CB 2.469 40.944 38.460 0.025 0.000 1.281 364 Y HN 0.437 nan 8.280 nan 0.000 0.488 365 S N 1.888 117.670 115.700 0.137 0.000 2.647 365 S HA 0.695 5.145 4.470 -0.032 0.000 0.300 365 S C -1.356 173.214 174.600 -0.050 0.000 1.129 365 S CA -0.751 57.450 58.200 0.002 0.000 1.029 365 S CB 0.342 63.483 63.200 -0.098 0.000 1.007 365 S HN 0.512 nan 8.310 nan 0.000 0.484 366 R N 2.757 123.243 120.500 -0.024 0.000 2.686 366 R HA 0.406 4.727 4.340 -0.032 0.000 0.283 366 R C -1.104 175.225 176.300 0.050 0.000 0.978 366 R CA -0.639 55.454 56.100 -0.012 0.000 0.897 366 R CB 1.443 31.745 30.300 0.003 0.000 1.192 366 R HN 0.845 nan 8.270 nan 0.000 0.457 367 H N 1.041 120.066 119.070 -0.075 0.000 2.572 367 H HA 0.576 5.113 4.556 -0.032 0.000 0.359 367 H C -0.946 174.378 175.328 -0.007 0.000 1.134 367 H CA -0.861 55.162 56.048 -0.043 0.000 1.187 367 H CB 1.911 31.642 29.762 -0.053 0.000 1.597 367 H HN 0.171 nan 8.280 nan 0.000 0.524 368 V N 3.387 123.160 119.914 -0.236 0.000 2.769 368 V HA 0.249 4.350 4.120 -0.032 0.000 0.312 368 V C -0.476 175.380 176.094 -0.397 0.000 1.058 368 V CA -0.658 61.504 62.300 -0.231 0.000 0.952 368 V CB 1.793 33.575 31.823 -0.070 0.000 1.019 368 V HN 0.743 nan 8.190 nan 0.000 0.445 369 E N 1.931 122.039 120.200 -0.154 0.000 2.274 369 E HA 0.430 4.761 4.350 -0.032 0.000 0.269 369 E C -1.154 175.519 176.600 0.121 0.000 0.891 369 E CA -0.342 56.045 56.400 -0.022 0.000 0.784 369 E CB 1.675 31.458 29.700 0.139 0.000 1.225 369 E HN 0.750 nan 8.360 nan 0.000 0.412 370 E N 4.020 124.222 120.200 0.003 0.000 2.216 370 E HA 0.357 4.687 4.350 -0.032 0.000 0.260 370 E C -1.231 175.283 176.600 -0.142 0.000 0.880 370 E CA -0.519 55.889 56.400 0.014 0.000 0.765 370 E CB 0.752 30.429 29.700 -0.038 0.000 1.174 370 E HN 0.420 nan 8.360 nan 0.000 0.417 371 Y N 1.570 121.803 120.300 -0.112 0.000 2.686 371 Y HA 0.495 5.026 4.550 -0.032 0.000 0.330 371 Y C -0.235 175.510 175.900 -0.258 0.000 1.082 371 Y CA -0.738 57.227 58.100 -0.226 0.000 1.158 371 Y CB 1.735 39.989 38.460 -0.343 0.000 1.333 371 Y HN 0.439 nan 8.280 nan 0.000 0.519 372 D N 0.947 121.262 120.400 -0.142 0.000 2.400 372 D HA 0.179 4.799 4.640 -0.032 0.000 0.197 372 D C -2.087 174.040 176.300 -0.288 0.000 1.295 372 D CA -0.146 53.736 54.000 -0.197 0.000 0.878 372 D CB 0.607 41.325 40.800 -0.135 0.000 1.659 372 D HN 0.527 nan 8.370 nan 0.000 0.546 373 L N 2.316 123.321 121.223 -0.364 0.000 2.322 373 L HA 0.549 4.869 4.340 -0.032 0.000 0.279 373 L C 0.222 176.790 176.870 -0.504 0.000 1.036 373 L CA -0.602 53.940 54.840 -0.497 0.000 0.807 373 L CB 1.717 43.519 42.059 -0.427 0.000 1.226 373 L HN 0.272 nan 8.230 nan 0.000 0.433 374 Q N 2.695 121.998 119.800 -0.828 0.000 2.305 374 Q HA 0.639 4.960 4.340 -0.032 0.000 0.271 374 Q C -1.640 173.709 176.000 -1.085 0.000 1.046 374 Q CA -0.510 54.874 55.803 -0.697 0.000 0.798 374 Q CB 2.844 31.339 28.738 -0.405 0.000 1.286 374 Q HN 0.362 nan 8.270 nan 0.000 0.435 375 F N 0.972 120.505 119.950 -0.695 0.000 2.640 375 F HA 0.623 5.131 4.527 -0.031 0.000 0.324 375 F C -0.461 174.776 175.800 -0.939 0.000 1.077 375 F CA -1.102 56.398 58.000 -0.833 0.000 0.965 375 F CB 1.399 39.719 39.000 -1.134 0.000 1.351 375 F HN 0.269 nan 8.300 nan 0.000 0.487 376 I N 2.145 122.304 120.570 -0.686 0.000 2.468 376 I HA 0.317 4.467 4.170 -0.032 0.000 0.284 376 I C -1.171 174.594 176.117 -0.586 0.000 1.038 376 I CA -0.714 60.240 61.300 -0.577 0.000 1.083 376 I CB 1.149 38.808 38.000 -0.569 0.000 1.223 376 I HN 0.413 nan 8.210 nan 0.000 0.443 377 F N 3.955 123.769 119.950 -0.227 0.000 2.470 377 F HA 0.515 5.023 4.527 -0.031 0.000 0.329 377 F C 0.598 176.456 175.800 0.097 0.000 1.072 377 F CA -0.608 57.311 58.000 -0.136 0.000 0.989 377 F CB 1.622 40.371 39.000 -0.418 0.000 1.193 377 F HN 0.376 nan 8.300 nan 0.000 0.481 378 Q N 2.484 122.506 119.800 0.370 0.000 2.333 378 Q HA 0.464 4.784 4.340 -0.032 0.000 0.267 378 Q C -1.599 174.568 176.000 0.279 0.000 1.012 378 Q CA -1.167 54.732 55.803 0.160 0.000 0.824 378 Q CB 2.017 30.744 28.738 -0.019 0.000 1.290 378 Q HN 0.689 nan 8.270 nan 0.000 0.449 379 L N 3.909 125.253 121.223 0.202 0.000 2.360 379 L HA 0.333 4.654 4.340 -0.032 0.000 0.276 379 L C -1.301 175.487 176.870 -0.136 0.000 1.121 379 L CA 0.350 55.191 54.840 0.001 0.000 0.845 379 L CB 0.584 42.619 42.059 -0.041 0.000 1.143 379 L HN 0.804 nan 8.230 nan 0.000 0.452 380 C N 2.305 121.477 119.300 -0.212 0.000 2.667 380 C HA 0.852 5.293 4.460 -0.032 0.000 0.323 380 C C 0.093 174.947 174.990 -0.226 0.000 1.214 380 C CA -0.542 58.367 59.018 -0.182 0.000 1.721 380 C CB 1.917 29.570 27.740 -0.146 0.000 2.275 380 C HN 0.888 nan 8.230 nan 0.000 0.491 381 T N -0.542 113.923 114.554 -0.149 0.000 2.863 381 T HA 0.797 5.128 4.350 -0.032 0.000 0.285 381 T C -1.044 173.633 174.700 -0.038 0.000 1.009 381 T CA -0.438 61.584 62.100 -0.130 0.000 0.989 381 T CB 1.024 69.846 68.868 -0.076 0.000 1.004 381 T HN 0.318 nan 8.240 nan 0.000 0.455 382 I N 2.427 122.980 120.570 -0.027 0.000 2.420 382 I HA 0.266 4.417 4.170 -0.032 0.000 0.282 382 I C 0.362 176.507 176.117 0.047 0.000 1.019 382 I CA -0.295 61.055 61.300 0.084 0.000 1.130 382 I CB 1.762 39.889 38.000 0.212 0.000 1.262 382 I HN 0.740 nan 8.210 nan 0.000 0.454 383 T N 7.197 121.790 114.554 0.065 0.000 2.751 383 T HA 0.260 4.590 4.350 -0.032 0.000 0.290 383 T C 0.529 175.262 174.700 0.055 0.000 0.919 383 T CA -0.176 61.950 62.100 0.043 0.000 1.136 383 T CB -0.161 68.731 68.868 0.040 0.000 0.875 383 T HN 0.268 nan 8.240 nan 0.000 0.532 384 L N 5.362 126.607 121.223 0.037 0.000 2.536 384 L HA 0.196 4.516 4.340 -0.032 0.000 0.282 384 L C 1.438 178.332 176.870 0.040 0.000 1.147 384 L CA -0.383 54.492 54.840 0.058 0.000 0.936 384 L CB -0.568 41.526 42.059 0.058 0.000 1.279 384 L HN 0.743 nan 8.230 nan 0.000 0.461 385 T N -0.645 113.932 114.554 0.039 0.000 2.919 385 T HA 0.634 4.965 4.350 -0.032 0.000 0.282 385 T C 1.167 175.881 174.700 0.024 0.000 1.020 385 T CA -0.101 62.014 62.100 0.025 0.000 0.994 385 T CB 1.767 70.648 68.868 0.021 0.000 1.180 385 T HN 0.374 nan 8.240 nan 0.000 0.566 386 A N 1.648 124.479 122.820 0.017 0.000 1.862 386 A HA -0.188 4.113 4.320 -0.032 0.000 0.214 386 A C 1.911 179.505 177.584 0.017 0.000 1.228 386 A CA 2.642 54.688 52.037 0.015 0.000 0.665 386 A CB -1.833 17.174 19.000 0.011 0.000 0.845 386 A HN 1.041 nan 8.150 nan 0.000 0.459 387 D N -0.193 120.216 120.400 0.015 0.000 2.133 387 D HA -0.156 4.465 4.640 -0.032 0.000 0.195 387 D C 1.557 177.870 176.300 0.022 0.000 0.997 387 D CA 1.602 55.614 54.000 0.020 0.000 0.840 387 D CB -1.135 39.673 40.800 0.014 0.000 0.947 387 D HN 0.196 nan 8.370 nan 0.000 0.452 388 V N 0.257 120.168 119.914 -0.005 0.000 2.282 388 V HA -0.331 3.769 4.120 -0.032 0.000 0.249 388 V C 2.643 178.745 176.094 0.013 0.000 1.057 388 V CA 2.166 64.443 62.300 -0.038 0.000 1.032 388 V CB -0.570 31.249 31.823 -0.007 0.000 0.645 388 V HN 0.244 nan 8.190 nan 0.000 0.447 389 M N 0.392 120.011 119.600 0.032 0.000 2.132 389 M HA -0.143 4.317 4.480 -0.032 0.000 0.263 389 M C 2.442 178.741 176.300 -0.002 0.000 1.065 389 M CA 2.104 57.423 55.300 0.031 0.000 1.122 389 M CB -0.352 32.271 32.600 0.039 0.000 1.365 389 M HN 0.593 nan 8.290 nan 0.000 0.411 390 S N -0.580 115.125 115.700 0.008 0.000 2.399 390 S HA -0.204 4.246 4.470 -0.032 0.000 0.231 390 S C 1.750 176.336 174.600 -0.022 0.000 1.022 390 S CA 1.039 59.233 58.200 -0.010 0.000 0.983 390 S CB -0.961 62.242 63.200 0.005 0.000 0.803 390 S HN 0.572 nan 8.310 nan 0.000 0.480 391 Y N 2.602 122.833 120.300 -0.116 0.000 2.109 391 Y HA 0.032 4.562 4.550 -0.032 0.000 0.285 391 Y C 2.056 177.840 175.900 -0.193 0.000 1.131 391 Y CA 1.432 59.446 58.100 -0.143 0.000 1.121 391 Y CB -0.417 37.914 38.460 -0.215 0.000 0.987 391 Y HN 0.167 nan 8.280 nan 0.000 0.495 392 I N 0.404 120.918 120.570 -0.092 0.000 2.454 392 I HA -0.288 3.863 4.170 -0.032 0.000 0.254 392 I C 2.278 178.203 176.117 -0.321 0.000 1.156 392 I CA 1.466 62.605 61.300 -0.269 0.000 1.433 392 I CB -0.510 37.368 38.000 -0.203 0.000 1.082 392 I HN 0.347 nan 8.210 nan 0.000 0.432 393 Q N 1.294 120.966 119.800 -0.215 0.000 2.050 393 Q HA -0.164 4.156 4.340 -0.032 0.000 0.202 393 Q C 2.297 178.168 176.000 -0.215 0.000 0.980 393 Q CA 2.372 58.064 55.803 -0.185 0.000 0.840 393 Q CB -0.135 28.535 28.738 -0.113 0.000 0.898 393 Q HN 0.391 nan 8.270 nan 0.000 0.424 394 S N -0.175 115.383 115.700 -0.236 0.000 2.387 394 S HA -0.111 4.339 4.470 -0.032 0.000 0.226 394 S C 1.776 176.217 174.600 -0.265 0.000 1.026 394 S CA 1.227 59.301 58.200 -0.210 0.000 0.972 394 S CB -0.325 62.760 63.200 -0.192 0.000 0.814 394 S HN 0.507 nan 8.310 nan 0.000 0.477 395 M N 1.248 120.556 119.600 -0.488 0.000 2.066 395 M HA -0.035 4.426 4.480 -0.032 0.000 0.259 395 M C 0.396 176.334 176.300 -0.603 0.000 1.074 395 M CA 1.551 56.361 55.300 -0.816 0.000 1.114 395 M CB 0.089 32.058 32.600 -1.052 0.000 1.306 395 M HN 0.244 nan 8.290 nan 0.000 0.411 396 N N -0.281 118.123 118.700 -0.494 0.000 2.969 396 N HA 0.063 4.784 4.740 -0.032 0.000 0.230 396 N C 0.424 175.750 175.510 -0.306 0.000 1.397 396 N CA 0.279 53.115 53.050 -0.357 0.000 0.762 396 N CB 0.818 39.091 38.487 -0.356 0.000 1.495 396 N HN 0.334 nan 8.380 nan 0.000 0.583 397 S N 0.766 116.326 115.700 -0.234 0.000 2.399 397 S HA -0.306 4.145 4.470 -0.032 0.000 0.235 397 S C 1.930 176.407 174.600 -0.206 0.000 1.063 397 S CA 2.059 60.139 58.200 -0.200 0.000 1.070 397 S CB -0.677 62.438 63.200 -0.141 0.000 0.904 397 S HN 0.640 nan 8.310 nan 0.000 0.456 398 S N 2.378 117.985 115.700 -0.156 0.000 2.440 398 S HA -0.032 4.418 4.470 -0.032 0.000 0.240 398 S C 1.775 176.219 174.600 -0.259 0.000 1.014 398 S CA 1.257 59.394 58.200 -0.105 0.000 0.980 398 S CB -0.964 62.260 63.200 0.040 0.000 0.775 398 S HN 0.636 nan 8.310 nan 0.000 0.499 399 I N 1.261 121.573 120.570 -0.431 0.000 2.202 399 I HA -0.125 4.026 4.170 -0.032 0.000 0.242 399 I C 2.466 177.974 176.117 -1.015 0.000 1.091 399 I CA 1.216 62.005 61.300 -0.852 0.000 1.368 399 I CB -0.659 36.801 38.000 -0.900 0.000 1.058 399 I HN 0.314 nan 8.210 nan 0.000 0.410 400 L N 0.542 121.379 121.223 -0.644 0.000 2.083 400 L HA -0.205 4.116 4.340 -0.032 0.000 0.209 400 L C 2.563 179.309 176.870 -0.208 0.000 1.083 400 L CA 1.353 55.973 54.840 -0.366 0.000 0.752 400 L CB -0.533 41.429 42.059 -0.162 0.000 0.899 400 L HN 0.271 nan 8.230 nan 0.000 0.433 401 E N 0.189 120.264 120.200 -0.208 0.000 2.033 401 E HA -0.270 4.061 4.350 -0.032 0.000 0.199 401 E C 1.756 178.307 176.600 -0.081 0.000 1.011 401 E CA 1.781 58.114 56.400 -0.111 0.000 0.815 401 E CB -0.073 29.568 29.700 -0.099 0.000 0.755 401 E HN 0.472 nan 8.360 nan 0.000 0.451 402 D N -0.391 119.908 120.400 -0.168 0.000 2.182 402 D HA -0.176 4.444 4.640 -0.032 0.000 0.201 402 D C 1.384 177.739 176.300 0.091 0.000 0.986 402 D CA 0.768 54.717 54.000 -0.085 0.000 0.847 402 D CB -0.275 40.411 40.800 -0.190 0.000 0.942 402 D HN 0.375 nan 8.370 nan 0.000 0.467 403 W N 1.258 122.526 121.300 -0.053 0.000 2.937 403 W HA 0.110 4.750 4.660 -0.032 0.000 0.245 403 W C 0.588 177.094 176.519 -0.022 0.000 1.306 403 W CA -0.243 57.082 57.345 -0.033 0.000 1.470 403 W CB -1.084 28.360 29.460 -0.025 0.000 1.132 403 W HN -0.082 nan 8.180 nan 0.000 0.675 439 K N 0.637 121.033 120.400 -0.007 0.000 2.259 439 K HA 0.431 4.731 4.320 -0.032 0.000 0.252 439 K C -1.363 175.217 176.600 -0.034 0.000 0.936 439 K CA -0.553 55.725 56.287 -0.016 0.000 0.810 439 K CB 1.339 33.822 32.500 -0.027 0.000 1.143 439 K HN 0.553 nan 8.250 nan 0.000 0.427 440 D N 2.816 123.198 120.400 -0.029 0.000 2.256 440 D HA 0.275 4.896 4.640 -0.032 0.000 0.240 440 D C -1.555 174.662 176.300 -0.139 0.000 1.062 440 D CA -2.134 51.827 54.000 -0.065 0.000 0.832 440 D CB 1.224 42.045 40.800 0.035 0.000 1.135 440 D HN 0.219 nan 8.370 nan 0.000 0.484 441 P HA -0.125 nan 4.420 nan 0.000 0.236 441 P C 0.016 177.113 177.300 -0.339 0.000 1.172 441 P CA 1.006 63.859 63.100 -0.413 0.000 0.759 441 P CB -0.085 31.243 31.700 -0.621 0.000 0.843 442 Y N -1.119 119.227 120.300 0.078 0.000 2.500 442 Y HA 0.174 4.705 4.550 -0.031 0.000 0.246 442 Y C 1.608 177.574 175.900 0.111 0.000 1.146 442 Y CA -0.598 57.593 58.100 0.152 0.000 1.230 442 Y CB -0.057 38.622 38.460 0.364 0.000 1.214 442 Y HN -0.142 nan 8.280 nan 0.000 0.526 443 D N 0.775 121.276 120.400 0.168 0.000 2.403 443 D HA -0.099 4.521 4.640 -0.032 0.000 0.227 443 D C 1.573 177.896 176.300 0.037 0.000 0.995 443 D CA 0.871 54.932 54.000 0.103 0.000 0.928 443 D CB 0.162 40.999 40.800 0.063 0.000 0.887 443 D HN 0.269 nan 8.370 nan 0.000 0.529 444 K N -0.231 120.183 120.400 0.024 0.000 2.323 444 K HA 0.137 4.438 4.320 -0.032 0.000 0.197 444 K C 0.926 177.477 176.600 -0.082 0.000 1.043 444 K CA 0.083 56.358 56.287 -0.021 0.000 0.997 444 K CB 0.649 33.142 32.500 -0.012 0.000 0.807 444 K HN 0.200 nan 8.250 nan 0.000 0.497 445 L N 1.858 122.997 121.223 -0.140 0.000 2.379 445 L HA 0.224 4.545 4.340 -0.032 0.000 0.269 445 L C 0.374 176.892 176.870 -0.585 0.000 1.084 445 L CA -0.786 53.829 54.840 -0.374 0.000 0.802 445 L CB 0.578 42.346 42.059 -0.485 0.000 1.175 445 L HN -0.272 nan 8.230 nan 0.000 0.448 446 K N 2.630 122.689 120.400 -0.568 0.000 2.258 446 K HA 0.538 4.839 4.320 -0.032 0.000 0.284 446 K C -0.908 175.385 176.600 -0.513 0.000 1.051 446 K CA 0.177 56.217 56.287 -0.412 0.000 0.923 446 K CB 0.909 33.285 32.500 -0.208 0.000 1.046 446 K HN 0.349 nan 8.250 nan 0.000 0.474 447 F N 0.150 120.119 119.950 0.031 0.000 2.675 447 F HA 0.336 4.844 4.527 -0.033 0.000 0.324 447 F C -0.320 175.535 175.800 0.091 0.000 1.106 447 F CA -1.233 56.799 58.000 0.053 0.000 0.970 447 F CB 1.594 40.633 39.000 0.064 0.000 1.385 447 F HN 0.376 nan 8.300 nan 0.000 0.489 448 W N 4.057 125.440 121.300 0.138 0.000 2.298 448 W HA 0.336 4.977 4.660 -0.032 0.000 0.327 448 W C -1.023 175.573 176.519 0.128 0.000 0.988 448 W CA -1.217 56.174 57.345 0.076 0.000 1.448 448 W CB 0.267 29.712 29.460 -0.026 0.000 1.243 448 W HN 0.384 nan 8.180 nan 0.000 0.388 449 N N 4.027 122.997 118.700 0.450 0.000 2.468 449 N HA 0.085 4.806 4.740 -0.032 0.000 0.265 449 N C -0.815 174.876 175.510 0.301 0.000 1.199 449 N CA 0.228 53.449 53.050 0.285 0.000 0.928 449 N CB 1.885 40.483 38.487 0.183 0.000 1.059 449 N HN 0.055 nan 8.380 nan 0.000 0.467 450 V N 2.396 122.399 119.914 0.148 0.000 2.349 450 V HA 0.087 4.188 4.120 -0.032 0.000 0.284 450 V C 0.024 176.133 176.094 0.025 0.000 1.014 450 V CA -0.876 61.472 62.300 0.081 0.000 0.826 450 V CB 1.620 33.431 31.823 -0.020 0.000 1.009 450 V HN 0.545 nan 8.190 nan 0.000 0.431 451 D N 4.829 125.256 120.400 0.045 0.000 2.280 451 D HA 0.328 4.949 4.640 -0.032 0.000 0.243 451 D C 0.357 176.671 176.300 0.023 0.000 1.129 451 D CA -0.147 53.865 54.000 0.020 0.000 0.848 451 D CB 1.727 42.548 40.800 0.035 0.000 1.107 451 D HN 0.478 nan 8.370 nan 0.000 0.471 452 L N 3.691 124.919 121.223 0.008 0.000 2.857 452 L HA 0.164 4.485 4.340 -0.032 0.000 0.249 452 L C 1.987 178.902 176.870 0.074 0.000 1.172 452 L CA -0.249 54.632 54.840 0.069 0.000 0.980 452 L CB 0.282 42.402 42.059 0.102 0.000 1.299 452 L HN 0.190 nan 8.230 nan 0.000 0.535 453 K N 0.694 121.074 120.400 -0.033 0.000 2.218 453 K HA -0.133 4.168 4.320 -0.032 0.000 0.205 453 K C 0.835 177.426 176.600 -0.014 0.000 1.046 453 K CA 1.013 57.229 56.287 -0.119 0.000 0.933 453 K CB 0.141 32.591 32.500 -0.083 0.000 0.728 453 K HN 0.232 nan 8.250 nan 0.000 0.454 454 E N 0.155 120.399 120.200 0.073 0.000 2.496 454 E HA 0.059 4.389 4.350 -0.032 0.000 0.200 454 E C 0.321 177.024 176.600 0.171 0.000 1.016 454 E CA 0.170 56.645 56.400 0.124 0.000 0.962 454 E CB 0.734 30.494 29.700 0.101 0.000 1.071 454 E HN 0.191 nan 8.360 nan 0.000 0.457 455 K N -0.010 120.524 120.400 0.223 0.000 2.438 455 K HA 0.194 4.494 4.320 -0.032 0.000 0.206 455 K C 0.183 176.931 176.600 0.247 0.000 1.081 455 K CA -0.322 56.091 56.287 0.210 0.000 1.053 455 K CB 0.660 33.241 32.500 0.135 0.000 0.908 455 K HN -0.057 nan 8.250 nan 0.000 0.556 456 F N 1.921 121.900 119.950 0.049 0.000 2.471 456 F HA 0.163 4.671 4.527 -0.032 0.000 0.353 456 F C 0.973 176.942 175.800 0.283 0.000 1.113 456 F CA 0.052 58.129 58.000 0.128 0.000 1.262 456 F CB 1.010 40.022 39.000 0.020 0.000 1.146 456 F HN -0.225 nan 8.300 nan 0.000 0.578 457 S N 2.998 118.909 115.700 0.350 0.000 2.546 457 S HA 0.521 4.972 4.470 -0.032 0.000 0.274 457 S C 0.276 174.884 174.600 0.014 0.000 1.121 457 S CA -0.695 57.632 58.200 0.211 0.000 0.887 457 S CB 1.083 64.340 63.200 0.096 0.000 1.094 457 S HN 0.645 nan 8.310 nan 0.000 0.474 458 L N 1.445 122.604 121.223 -0.107 0.000 2.307 458 L HA 0.187 4.508 4.340 -0.032 0.000 0.211 458 L C -0.076 176.740 176.870 -0.090 0.000 1.099 458 L CA 0.496 55.146 54.840 -0.316 0.000 0.816 458 L CB -0.048 41.839 42.059 -0.286 0.000 0.952 458 L HN 0.680 nan 8.230 nan 0.000 0.455 459 D N 0.262 120.675 120.400 0.022 0.000 2.441 459 D HA 0.114 4.735 4.640 -0.032 0.000 0.221 459 D C 1.158 177.535 176.300 0.129 0.000 1.156 459 D CA -0.205 53.835 54.000 0.067 0.000 0.896 459 D CB 0.474 41.313 40.800 0.065 0.000 1.028 459 D HN 0.061 nan 8.370 nan 0.000 0.509 460 L N 0.562 121.854 121.223 0.115 0.000 2.046 460 L HA -0.157 4.164 4.340 -0.032 0.000 0.208 460 L C 1.919 178.878 176.870 0.148 0.000 1.077 460 L CA 1.118 56.049 54.840 0.151 0.000 0.747 460 L CB -0.467 41.697 42.059 0.174 0.000 0.896 460 L HN 0.327 nan 8.230 nan 0.000 0.432 461 D N 0.175 120.628 120.400 0.089 0.000 2.220 461 D HA -0.225 4.395 4.640 -0.032 0.000 0.198 461 D C 2.181 178.477 176.300 -0.006 0.000 1.001 461 D CA 1.259 55.281 54.000 0.037 0.000 0.875 461 D CB 0.046 40.855 40.800 0.014 0.000 0.921 461 D HN 0.294 nan 8.370 nan 0.000 0.454 462 Q N -1.076 118.711 119.800 -0.023 0.000 2.436 462 Q HA -0.055 4.266 4.340 -0.032 0.000 0.209 462 Q C -0.120 175.560 176.000 -0.534 0.000 0.965 462 Q CA 0.556 56.199 55.803 -0.267 0.000 0.910 462 Q CB 0.118 28.635 28.738 -0.367 0.000 0.980 462 Q HN 0.452 nan 8.270 nan 0.000 0.491 463 Y N -0.177 120.009 120.300 -0.189 0.000 2.485 463 Y HA 0.221 4.752 4.550 -0.033 0.000 0.345 463 Y C -1.469 174.376 175.900 -0.091 0.000 0.998 463 Y CA -2.696 55.260 58.100 -0.240 0.000 1.059 463 Y CB 1.025 39.064 38.460 -0.703 0.000 1.234 463 Y HN -0.175 nan 8.280 nan 0.000 0.461 464 P HA -0.271 nan 4.420 nan 0.000 0.211 464 P C 1.767 179.144 177.300 0.128 0.000 1.181 464 P CA 1.716 64.864 63.100 0.079 0.000 0.929 464 P CB 0.515 32.248 31.700 0.056 0.000 0.789 465 L N -0.647 120.675 121.223 0.165 0.000 2.081 465 L HA -0.139 4.182 4.340 -0.032 0.000 0.212 465 L C 2.650 179.689 176.870 0.281 0.000 1.080 465 L CA 2.088 57.034 54.840 0.176 0.000 0.754 465 L CB -1.298 40.812 42.059 0.085 0.000 0.893 465 L HN 0.063 nan 8.230 nan 0.000 0.433 466 G N -0.287 108.687 108.800 0.291 0.000 2.459 466 G HA2 -0.304 3.636 3.960 -0.032 0.000 0.217 466 G HA3 -0.304 3.636 3.960 -0.032 0.000 0.217 466 G C 1.552 176.586 174.900 0.223 0.000 1.183 466 G CA 0.901 46.161 45.100 0.266 0.000 0.776 466 G HN 0.355 nan 8.290 nan 0.000 0.552 467 R N 0.468 121.055 120.500 0.145 0.000 2.082 467 R HA -0.016 4.305 4.340 -0.032 0.000 0.234 467 R C 2.677 179.028 176.300 0.085 0.000 1.136 467 R CA 1.555 57.704 56.100 0.081 0.000 0.935 467 R CB -0.375 29.952 30.300 0.045 0.000 0.842 467 R HN 0.270 nan 8.270 nan 0.000 0.430 468 K N -0.088 120.399 120.400 0.146 0.000 2.107 468 K HA -0.238 4.062 4.320 -0.032 0.000 0.211 468 K C 1.963 178.657 176.600 0.158 0.000 1.049 468 K CA 1.814 58.219 56.287 0.196 0.000 0.927 468 K CB -0.365 32.321 32.500 0.309 0.000 0.714 468 K HN 0.097 nan 8.250 nan 0.000 0.452 469 F N 1.766 121.746 119.950 0.050 0.000 2.075 469 F HA -0.166 4.341 4.527 -0.033 0.000 0.297 469 F C 1.844 177.422 175.800 -0.370 0.000 1.113 469 F CA 1.311 59.126 58.000 -0.308 0.000 1.218 469 F CB -0.451 38.469 39.000 -0.134 0.000 0.984 469 F HN -0.109 nan 8.300 nan 0.000 0.472 470 L N -0.542 120.494 121.223 -0.312 0.000 2.043 470 L HA -0.280 4.040 4.340 -0.032 0.000 0.212 470 L C 2.375 179.013 176.870 -0.385 0.000 1.075 470 L CA 1.351 55.958 54.840 -0.388 0.000 0.752 470 L CB -1.016 40.961 42.059 -0.138 0.000 0.891 470 L HN 0.060 nan 8.230 nan 0.000 0.432 471 V N -0.434 119.324 119.914 -0.259 0.000 2.214 471 V HA -0.361 3.740 4.120 -0.032 0.000 0.245 471 V C 2.508 178.422 176.094 -0.301 0.000 1.047 471 V CA 2.207 64.381 62.300 -0.209 0.000 0.998 471 V CB -0.816 30.940 31.823 -0.112 0.000 0.633 471 V HN 0.584 nan 8.190 nan 0.000 0.446 472 Q N 0.445 120.013 119.800 -0.386 0.000 2.173 472 Q HA -0.293 4.027 4.340 -0.032 0.000 0.208 472 Q C 2.086 177.760 176.000 -0.543 0.000 0.989 472 Q CA 2.652 58.162 55.803 -0.489 0.000 0.872 472 Q CB -0.363 27.884 28.738 -0.817 0.000 0.909 472 Q HN 0.642 nan 8.270 nan 0.000 0.420 473 A N -0.097 122.301 122.820 -0.703 0.000 2.066 473 A HA 0.291 4.592 4.320 -0.032 0.000 0.218 473 A C 1.114 178.477 177.584 -0.369 0.000 1.157 473 A CA 1.494 53.163 52.037 -0.614 0.000 0.670 473 A CB -0.526 17.960 19.000 -0.857 0.000 0.804 473 A HN 0.721 nan 8.150 nan 0.000 0.453 474 G N 0.000 108.609 108.800 -0.318 0.000 5.446 474 G HA2 0.000 3.941 3.960 -0.032 0.000 0.244 474 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 474 G CA 0.000 44.977 45.100 -0.204 0.000 0.502 474 G HN 0.000 nan 8.290 nan 0.000 0.925