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 3b63_1_L DATA FIRST_RESID 1 DATA SEQUENCE AALVVDNGSG MCKAGFAGDD APRAVFPSIV GRPRHQGVMV GMGQKDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEHGI VTNWDDMEKI WHHTFYNELR VAPEEHPVLL DATA SEQUENCE TEAPLNPKAN REKMTQIMFE TFNTPAMYVA IQAVLSLYAS GRTTGIVMDS DATA SEQUENCE GDGVTHTVPI YEGYALPHAI LRLDLAGRDL TDYLMKILTE RGYSFTTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEQ EMATAASSSS LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPEALFQPS FLGMESCGIH ETTFNSIMKC DVDIRKDLYA NTVLSGGTTM DATA SEQUENCE YPGIADRMQK EITALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WISKQEYDES GPSIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.821 177.584 0.395 0.000 1.274 1 A CA 0.000 52.131 52.037 0.157 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 A N 1.379 124.414 122.820 0.359 0.000 2.247 2 A HA 0.933 5.265 4.320 0.018 0.000 0.313 2 A C -0.304 177.447 177.584 0.278 0.000 1.109 2 A CA -0.583 51.661 52.037 0.345 0.000 0.890 2 A CB 0.463 19.666 19.000 0.339 0.000 1.239 2 A HN 1.161 nan 8.150 nan 0.000 0.506 3 L N -0.307 120.991 121.223 0.125 0.000 2.330 3 L HA 0.640 4.991 4.340 0.018 0.000 0.271 3 L C -1.086 175.753 176.870 -0.051 0.000 1.013 3 L CA -0.941 53.881 54.840 -0.030 0.000 0.816 3 L CB 1.811 43.834 42.059 -0.060 0.000 1.287 3 L HN 0.354 nan 8.230 nan 0.000 0.435 4 V N 2.551 122.391 119.914 -0.124 0.000 2.483 4 V HA 0.418 4.549 4.120 0.018 0.000 0.297 4 V C -0.387 175.753 176.094 0.077 0.000 1.027 4 V CA -0.588 61.589 62.300 -0.205 0.000 0.855 4 V CB 2.084 33.419 31.823 -0.814 0.000 0.995 4 V HN 0.443 nan 8.190 nan 0.000 0.424 5 V N 3.179 123.165 119.914 0.120 0.000 2.357 5 V HA 0.367 4.498 4.120 0.018 0.000 0.281 5 V C -0.594 175.654 176.094 0.256 0.000 1.015 5 V CA -0.371 62.064 62.300 0.224 0.000 0.827 5 V CB 1.585 33.515 31.823 0.178 0.000 1.018 5 V HN 0.894 nan 8.190 nan 0.000 0.432 6 D N 3.589 124.160 120.400 0.285 0.000 2.524 6 D HA 0.196 4.847 4.640 0.018 0.000 0.222 6 D C 0.369 176.733 176.300 0.106 0.000 1.142 6 D CA -0.299 53.836 54.000 0.224 0.000 0.973 6 D CB 0.206 41.191 40.800 0.308 0.000 1.025 6 D HN 0.452 nan 8.370 nan 0.000 0.519 7 N N 1.713 120.476 118.700 0.105 0.000 3.103 7 N HA 0.230 4.981 4.740 0.018 0.000 0.305 7 N C 0.553 176.051 175.510 -0.020 0.000 1.232 7 N CA -0.141 52.902 53.050 -0.012 0.000 1.190 7 N CB 0.575 39.049 38.487 -0.021 0.000 1.461 7 N HN 0.369 nan 8.380 nan 0.000 0.538 8 G N -0.449 108.338 108.800 -0.021 0.000 2.559 8 G HA2 -0.051 3.920 3.960 0.018 0.000 0.235 8 G HA3 -0.051 3.920 3.960 0.018 0.000 0.235 8 G C 0.990 175.850 174.900 -0.067 0.000 1.266 8 G CA -0.547 44.540 45.100 -0.022 0.000 0.847 8 G HN 0.373 nan 8.290 nan 0.000 0.583 9 S N 1.403 117.062 115.700 -0.068 0.000 2.380 9 S HA -0.170 4.311 4.470 0.018 0.000 0.229 9 S C 2.226 176.743 174.600 -0.139 0.000 1.043 9 S CA 1.737 59.883 58.200 -0.091 0.000 1.038 9 S CB -0.184 62.962 63.200 -0.091 0.000 0.872 9 S HN 0.935 nan 8.310 nan 0.000 0.456 10 G N -0.966 107.695 108.800 -0.231 0.000 3.159 10 G HA2 0.513 4.484 3.960 0.018 0.000 0.232 10 G HA3 0.513 4.484 3.960 0.018 0.000 0.232 10 G C 0.050 174.914 174.900 -0.060 0.000 1.116 10 G CA -0.275 44.617 45.100 -0.348 0.000 0.767 10 G HN 0.408 nan 8.290 nan 0.000 0.547 11 M N 1.183 120.722 119.600 -0.102 0.000 2.213 11 M HA 0.338 4.829 4.480 0.018 0.000 0.243 11 M C -1.388 174.774 176.300 -0.230 0.000 0.979 11 M CA -0.639 54.584 55.300 -0.128 0.000 1.037 11 M CB 1.258 33.820 32.600 -0.063 0.000 2.200 11 M HN -0.052 nan 8.290 nan 0.000 0.465 12 C N 4.742 123.733 119.300 -0.514 0.000 2.527 12 C HA 0.546 5.018 4.460 0.018 0.000 0.396 12 C C -0.106 174.593 174.990 -0.486 0.000 1.289 12 C CA 0.082 58.722 59.018 -0.630 0.000 2.047 12 C CB 0.129 27.157 27.740 -1.188 0.000 2.568 12 C HN 0.921 nan 8.230 nan 0.000 0.573 13 K N 3.293 123.580 120.400 -0.188 0.000 2.208 13 K HA 0.848 5.179 4.320 0.018 0.000 0.247 13 K C -0.471 176.167 176.600 0.064 0.000 0.953 13 K CA -0.274 55.940 56.287 -0.123 0.000 0.837 13 K CB 1.875 34.267 32.500 -0.180 0.000 1.131 13 K HN 0.882 nan 8.250 nan 0.000 0.431 14 A N 0.624 123.476 122.820 0.052 0.000 2.568 14 A HA 0.927 5.258 4.320 0.018 0.000 0.291 14 A C -0.573 177.129 177.584 0.198 0.000 1.159 14 A CA -0.106 52.056 52.037 0.209 0.000 0.679 14 A CB 1.477 20.557 19.000 0.133 0.000 1.285 14 A HN 0.814 nan 8.150 nan 0.000 0.428 15 G N -1.528 107.336 108.800 0.108 0.000 2.288 15 G HA2 0.468 4.439 3.960 0.018 0.000 0.227 15 G HA3 0.468 4.439 3.960 0.018 0.000 0.227 15 G C -1.373 173.345 174.900 -0.304 0.000 1.339 15 G CA -0.281 44.809 45.100 -0.016 0.000 1.057 15 G HN 1.132 nan 8.290 nan 0.000 0.470 16 F N 0.907 121.061 119.950 0.339 0.000 2.577 16 F HA 0.714 5.253 4.527 0.020 0.000 0.318 16 F C 0.777 176.527 175.800 -0.083 0.000 1.065 16 F CA -0.226 57.835 58.000 0.101 0.000 0.929 16 F CB 2.463 41.521 39.000 0.097 0.000 1.237 16 F HN 0.757 nan 8.300 nan 0.000 0.468 17 A N 1.397 124.269 122.820 0.087 0.000 2.655 17 A HA 0.484 4.815 4.320 0.018 0.000 0.297 17 A C 0.882 178.432 177.584 -0.057 0.000 1.461 17 A CA 0.848 52.819 52.037 -0.110 0.000 1.146 17 A CB -1.356 17.613 19.000 -0.051 0.000 1.108 17 A HN 1.352 nan 8.150 nan 0.000 0.550 18 G N 1.584 110.333 108.800 -0.085 0.000 2.834 18 G HA2 -0.059 3.912 3.960 0.018 0.000 0.217 18 G HA3 -0.059 3.912 3.960 0.018 0.000 0.217 18 G C -0.405 174.534 174.900 0.065 0.000 0.974 18 G CA -0.150 44.936 45.100 -0.023 0.000 0.826 18 G HN 0.600 nan 8.290 nan 0.000 0.584 19 D N 0.472 120.973 120.400 0.168 0.000 2.332 19 D HA 0.414 5.065 4.640 0.018 0.000 0.252 19 D C 0.342 176.863 176.300 0.369 0.000 1.050 19 D CA 0.054 54.237 54.000 0.306 0.000 0.970 19 D CB 1.478 42.574 40.800 0.492 0.000 1.141 19 D HN 0.169 nan 8.370 nan 0.000 0.485 20 D N -1.197 119.359 120.400 0.260 0.000 2.369 20 D HA 0.319 4.970 4.640 0.018 0.000 0.211 20 D C -0.132 176.262 176.300 0.157 0.000 1.077 20 D CA -0.288 53.827 54.000 0.192 0.000 0.842 20 D CB 0.533 41.399 40.800 0.109 0.000 0.947 20 D HN 0.362 nan 8.370 nan 0.000 0.509 21 A N 0.693 123.549 122.820 0.060 0.000 2.555 21 A HA 0.540 4.872 4.320 0.018 0.000 0.297 21 A C -2.980 174.146 177.584 -0.764 0.000 1.060 21 A CA -1.388 50.510 52.037 -0.230 0.000 0.710 21 A CB 1.278 20.193 19.000 -0.142 0.000 1.282 21 A HN -0.089 nan 8.150 nan 0.000 0.399 22 P HA 0.072 nan 4.420 nan 0.000 0.263 22 P C 0.048 176.819 177.300 -0.881 0.000 1.195 22 P CA 0.095 62.089 63.100 -1.844 0.000 0.762 22 P CB 0.681 31.361 31.700 -1.699 0.000 0.799 23 R N 2.081 122.216 120.500 -0.609 0.000 2.246 23 R HA 0.231 4.582 4.340 0.018 0.000 0.199 23 R C 0.755 176.960 176.300 -0.159 0.000 0.984 23 R CA 0.305 56.268 56.100 -0.227 0.000 1.015 23 R CB -0.097 30.201 30.300 -0.003 0.000 0.930 23 R HN 0.527 nan 8.270 nan 0.000 0.475 24 A N 0.994 123.722 122.820 -0.154 0.000 2.353 24 A HA 0.579 4.910 4.320 0.018 0.000 0.299 24 A C -0.754 176.852 177.584 0.038 0.000 1.089 24 A CA -0.531 51.481 52.037 -0.041 0.000 0.736 24 A CB 1.655 20.654 19.000 -0.002 0.000 1.195 24 A HN -0.070 nan 8.150 nan 0.000 0.447 25 V N 3.073 123.019 119.914 0.053 0.000 2.555 25 V HA 0.844 4.976 4.120 0.018 0.000 0.302 25 V C -0.689 175.576 176.094 0.286 0.000 1.038 25 V CA -0.426 61.913 62.300 0.065 0.000 0.887 25 V CB 0.817 32.599 31.823 -0.069 0.000 0.991 25 V HN 1.008 nan 8.190 nan 0.000 0.434 26 F N 3.064 123.005 119.950 -0.015 0.000 2.703 26 F HA 0.755 5.294 4.527 0.021 0.000 0.308 26 F C -3.398 172.424 175.800 0.036 0.000 1.126 26 F CA -3.101 54.910 58.000 0.018 0.000 0.959 26 F CB 1.281 40.310 39.000 0.049 0.000 1.297 26 F HN 0.220 nan 8.300 nan 0.000 0.441 27 P HA 0.182 nan 4.420 nan 0.000 0.271 27 P C -0.499 176.867 177.300 0.111 0.000 1.233 27 P CA 0.007 63.195 63.100 0.148 0.000 0.764 27 P CB 0.921 32.732 31.700 0.186 0.000 0.825 28 S N 4.519 120.233 115.700 0.024 0.000 4.051 28 S HA 0.144 4.625 4.470 0.018 0.000 0.215 28 S C 0.682 175.270 174.600 -0.021 0.000 1.289 28 S CA -0.158 58.022 58.200 -0.034 0.000 0.907 28 S CB -1.346 61.804 63.200 -0.082 0.000 1.603 28 S HN 0.317 nan 8.310 nan 0.000 0.453 29 I N -1.158 119.336 120.570 -0.126 0.000 2.509 29 I HA 0.661 4.842 4.170 0.018 0.000 0.293 29 I C -0.552 175.455 176.117 -0.184 0.000 1.020 29 I CA -1.302 59.802 61.300 -0.327 0.000 1.088 29 I CB 1.626 39.364 38.000 -0.437 0.000 1.267 29 I HN -0.102 nan 8.210 nan 0.000 0.430 30 V N 4.138 123.943 119.914 -0.182 0.000 2.398 30 V HA 0.619 4.750 4.120 0.018 0.000 0.286 30 V C 0.666 176.688 176.094 -0.120 0.000 1.026 30 V CA -0.319 61.911 62.300 -0.116 0.000 0.868 30 V CB 1.644 33.418 31.823 -0.082 0.000 0.982 30 V HN 0.963 nan 8.190 nan 0.000 0.443 31 G N 3.591 112.345 108.800 -0.078 0.000 2.329 31 G HA2 0.520 4.491 3.960 0.018 0.000 0.309 31 G HA3 0.520 4.491 3.960 0.018 0.000 0.309 31 G C -0.386 174.445 174.900 -0.114 0.000 1.110 31 G CA -0.596 44.458 45.100 -0.077 0.000 0.923 31 G HN 0.564 nan 8.290 nan 0.000 0.430 32 R N 3.606 124.034 120.500 -0.120 0.000 2.196 32 R HA 0.389 4.740 4.340 0.018 0.000 0.340 32 R C -2.426 173.774 176.300 -0.167 0.000 1.043 32 R CA -2.083 53.935 56.100 -0.137 0.000 0.883 32 R CB 0.512 30.753 30.300 -0.097 0.000 1.078 32 R HN 0.240 nan 8.270 nan 0.000 0.462 33 P HA 0.072 nan 4.420 nan 0.000 0.265 33 P C -1.354 175.840 177.300 -0.178 0.000 1.193 33 P CA 0.222 63.183 63.100 -0.232 0.000 0.765 33 P CB 0.638 32.158 31.700 -0.300 0.000 0.823 34 R N 1.111 121.482 120.500 -0.215 0.000 2.907 34 R HA 0.430 4.781 4.340 0.018 0.000 0.246 34 R C -0.884 175.194 176.300 -0.369 0.000 1.082 34 R CA -0.438 55.544 56.100 -0.197 0.000 1.003 34 R CB 0.123 30.348 30.300 -0.125 0.000 1.261 34 R HN 0.363 nan 8.270 nan 0.000 0.474 35 H N 0.793 119.850 119.070 -0.021 0.000 3.230 35 H HA 0.219 4.786 4.556 0.020 0.000 0.259 35 H C -0.049 175.272 175.328 -0.012 0.000 1.195 35 H CA 0.239 56.279 56.048 -0.013 0.000 1.112 35 H CB 0.871 30.627 29.762 -0.009 0.000 1.638 35 H HN 0.670 nan 8.280 nan 0.000 0.624 36 Q N 0.291 120.130 119.800 0.065 0.000 0.779 36 Q HA -0.240 4.111 4.340 0.018 0.000 0.325 36 Q C 1.271 177.295 176.000 0.040 0.000 1.064 36 Q CA 2.678 58.504 55.803 0.038 0.000 0.456 36 Q CB -1.312 27.444 28.738 0.030 0.000 5.212 36 Q HN 0.712 nan 8.270 nan 0.000 0.389 37 G N -1.599 107.217 108.800 0.026 0.000 2.189 37 G HA2 -0.133 3.838 3.960 0.018 0.000 0.267 37 G HA3 -0.133 3.838 3.960 0.018 0.000 0.267 37 G C 0.457 175.365 174.900 0.015 0.000 0.975 37 G CA 0.764 45.875 45.100 0.020 0.000 0.644 37 G HN 1.835 nan 8.290 nan 0.000 0.537 38 V N -0.417 119.505 119.914 0.015 0.000 6.125 38 V HA -0.273 3.858 4.120 0.018 0.000 0.281 38 V C 1.206 177.308 176.094 0.013 0.000 0.591 38 V CA 1.976 64.283 62.300 0.011 0.000 0.617 38 V CB -2.045 29.782 31.823 0.007 0.000 0.336 38 V HN 1.637 nan 8.190 nan 0.000 0.650 39 M N -0.397 119.216 119.600 0.022 0.000 2.284 39 M HA 0.299 4.790 4.480 0.018 0.000 0.351 39 M C 1.020 177.330 176.300 0.016 0.000 1.443 39 M CA 0.304 55.619 55.300 0.025 0.000 1.031 39 M CB 0.857 33.487 32.600 0.050 0.000 1.893 39 M HN 0.093 nan 8.290 nan 0.000 0.456 40 V N 3.575 123.496 119.914 0.012 0.000 2.667 40 V HA 0.074 4.205 4.120 0.018 0.000 0.252 40 V C 1.273 177.373 176.094 0.010 0.000 1.065 40 V CA 1.584 63.890 62.300 0.009 0.000 1.083 40 V CB -0.646 31.181 31.823 0.006 0.000 0.692 40 V HN 1.064 nan 8.190 nan 0.000 0.468 41 G N -1.755 107.053 108.800 0.014 0.000 2.739 41 G HA2 0.492 4.463 3.960 0.018 0.000 0.292 41 G HA3 0.492 4.463 3.960 0.018 0.000 0.292 41 G C -0.268 174.645 174.900 0.022 0.000 1.444 41 G CA -0.303 44.806 45.100 0.015 0.000 1.144 41 G HN -0.205 nan 8.290 nan 0.000 0.550 42 M N 1.410 121.018 119.600 0.014 0.000 2.329 42 M HA 0.467 4.958 4.480 0.018 0.000 0.244 42 M C 1.129 177.438 176.300 0.015 0.000 1.156 42 M CA 1.996 57.302 55.300 0.011 0.000 1.192 42 M CB 0.049 32.637 32.600 -0.019 0.000 1.241 42 M HN 1.012 nan 8.290 nan 0.000 0.465 43 G N -0.570 108.234 108.800 0.007 0.000 2.336 43 G HA2 0.233 4.205 3.960 0.018 0.000 0.286 43 G HA3 0.233 4.205 3.960 0.018 0.000 0.286 43 G C -1.904 173.014 174.900 0.030 0.000 1.269 43 G CA -0.596 44.522 45.100 0.031 0.000 0.873 43 G HN 0.321 nan 8.290 nan 0.000 0.494 44 Q N 0.821 120.669 119.800 0.081 0.000 2.256 44 Q HA 0.628 4.979 4.340 0.018 0.000 0.257 44 Q C -0.446 175.628 176.000 0.123 0.000 0.936 44 Q CA -0.373 55.487 55.803 0.096 0.000 0.903 44 Q CB 0.798 29.606 28.738 0.116 0.000 1.263 44 Q HN 0.588 nan 8.270 nan 0.000 0.440 45 K N 2.868 123.314 120.400 0.076 0.000 6.958 45 K HA -0.130 4.201 4.320 0.018 0.000 0.778 45 K C -0.406 176.129 176.600 -0.108 0.000 2.415 45 K CA 0.923 57.248 56.287 0.063 0.000 1.749 45 K CB -0.690 31.951 32.500 0.235 0.000 2.102 45 K HN 1.074 nan 8.250 nan 0.000 0.285 46 D N 0.388 120.748 120.400 -0.067 0.000 2.263 46 D HA -0.089 4.562 4.640 0.018 0.000 0.208 46 D C -0.113 176.093 176.300 -0.158 0.000 0.971 46 D CA 0.797 54.735 54.000 -0.103 0.000 0.867 46 D CB 0.223 41.000 40.800 -0.039 0.000 0.929 46 D HN 0.326 nan 8.370 nan 0.000 0.492 47 S N -0.764 114.852 115.700 -0.140 0.000 2.572 47 S HA 0.380 4.861 4.470 0.018 0.000 0.274 47 S C -1.084 173.490 174.600 -0.044 0.000 1.150 47 S CA -0.955 57.171 58.200 -0.124 0.000 0.944 47 S CB 1.337 64.524 63.200 -0.022 0.000 1.071 47 S HN -0.003 nan 8.310 nan 0.000 0.479 48 Y N 0.977 121.247 120.300 -0.051 0.000 2.408 48 Y HA 0.810 5.370 4.550 0.016 0.000 0.324 48 Y C 0.521 176.344 175.900 -0.128 0.000 1.302 48 Y CA -1.437 56.616 58.100 -0.078 0.000 1.384 48 Y CB 0.813 39.227 38.460 -0.078 0.000 1.367 48 Y HN 0.531 nan 8.280 nan 0.000 0.525 49 V N -0.254 119.642 119.914 -0.031 0.000 3.077 49 V HA 0.701 4.832 4.120 0.018 0.000 0.299 49 V C -0.132 175.676 176.094 -0.477 0.000 1.276 49 V CA 0.098 62.252 62.300 -0.244 0.000 0.993 49 V CB 1.444 33.118 31.823 -0.248 0.000 1.076 49 V HN 1.268 nan 8.190 nan 0.000 0.434 50 G N 4.438 113.084 108.800 -0.257 0.000 2.539 50 G HA2 -0.245 3.726 3.960 0.018 0.000 0.256 50 G HA3 -0.245 3.726 3.960 0.018 0.000 0.256 50 G C 0.495 175.373 174.900 -0.037 0.000 1.233 50 G CA 0.667 45.717 45.100 -0.085 0.000 0.936 50 G HN 0.991 nan 8.290 nan 0.000 0.571 51 D N 0.399 120.807 120.400 0.014 0.000 2.264 51 D HA -0.049 4.602 4.640 0.018 0.000 0.208 51 D C 2.149 178.428 176.300 -0.036 0.000 0.966 51 D CA 1.421 55.429 54.000 0.013 0.000 0.864 51 D CB -0.028 40.791 40.800 0.031 0.000 0.933 51 D HN 0.604 nan 8.370 nan 0.000 0.499 52 E N 0.512 120.664 120.200 -0.079 0.000 2.031 52 E HA -0.186 4.175 4.350 0.018 0.000 0.193 52 E C 1.975 178.515 176.600 -0.100 0.000 0.994 52 E CA 1.343 57.662 56.400 -0.136 0.000 0.800 52 E CB -0.053 29.507 29.700 -0.233 0.000 0.752 52 E HN 0.136 nan 8.360 nan 0.000 0.447 53 A N 0.702 123.483 122.820 -0.066 0.000 1.972 53 A HA -0.197 4.134 4.320 0.018 0.000 0.219 53 A C 2.197 179.773 177.584 -0.014 0.000 1.169 53 A CA 1.316 53.355 52.037 0.002 0.000 0.635 53 A CB -0.467 18.518 19.000 -0.026 0.000 0.810 53 A HN 0.293 nan 8.150 nan 0.000 0.446 54 Q N -0.060 119.725 119.800 -0.025 0.000 2.050 54 Q HA -0.124 4.227 4.340 0.018 0.000 0.202 54 Q C 2.481 178.477 176.000 -0.006 0.000 0.980 54 Q CA 1.854 57.650 55.803 -0.011 0.000 0.840 54 Q CB -0.602 28.140 28.738 0.006 0.000 0.898 54 Q HN 0.610 nan 8.270 nan 0.000 0.424 55 S N 0.388 116.081 115.700 -0.012 0.000 2.368 55 S HA -0.101 4.380 4.470 0.018 0.000 0.225 55 S C 1.725 176.327 174.600 0.003 0.000 1.030 55 S CA 1.014 59.209 58.200 -0.009 0.000 0.999 55 S CB 0.085 63.272 63.200 -0.023 0.000 0.844 55 S HN 0.230 nan 8.310 nan 0.000 0.459 56 K N 1.009 121.416 120.400 0.012 0.000 2.217 56 K HA 0.053 4.384 4.320 0.018 0.000 0.202 56 K C 1.689 178.315 176.600 0.043 0.000 1.051 56 K CA 0.346 56.665 56.287 0.054 0.000 0.952 56 K CB -0.434 32.155 32.500 0.150 0.000 0.736 56 K HN 0.331 nan 8.250 nan 0.000 0.453 57 R N 0.050 120.561 120.500 0.018 0.000 2.324 57 R HA -0.245 4.106 4.340 0.018 0.000 0.193 57 R C 0.872 177.164 176.300 -0.014 0.000 0.998 57 R CA 2.267 58.364 56.100 -0.005 0.000 0.222 57 R CB -1.476 28.823 30.300 -0.002 0.000 0.607 57 R HN 0.346 nan 8.270 nan 0.000 0.227 58 G N -0.141 108.660 108.800 0.002 0.000 2.821 58 G HA2 0.380 4.351 3.960 0.018 0.000 0.289 58 G HA3 0.380 4.351 3.960 0.018 0.000 0.289 58 G C 0.463 175.363 174.900 0.000 0.000 0.771 58 G CA 0.256 45.358 45.100 0.005 0.000 1.908 58 G HN 0.620 nan 8.290 nan 0.000 0.539 59 I N -0.031 120.485 120.570 -0.090 0.000 4.245 59 I HA -0.041 4.140 4.170 0.018 0.000 0.368 59 I C -0.877 175.120 176.117 -0.199 0.000 0.609 59 I CA -0.104 61.069 61.300 -0.212 0.000 1.349 59 I CB -0.383 37.588 38.000 -0.048 0.000 3.474 59 I HN 0.208 nan 8.210 nan 0.000 1.009 60 L N 1.164 122.320 121.223 -0.111 0.000 2.365 60 L HA 0.549 4.900 4.340 0.018 0.000 0.267 60 L C 0.217 177.022 176.870 -0.108 0.000 1.033 60 L CA 0.044 54.816 54.840 -0.112 0.000 0.802 60 L CB 1.242 43.267 42.059 -0.057 0.000 1.267 60 L HN -0.035 nan 8.230 nan 0.000 0.457 61 T N 1.943 116.434 114.554 -0.105 0.000 2.743 61 T HA 0.532 4.893 4.350 0.018 0.000 0.292 61 T C -0.419 174.223 174.700 -0.096 0.000 0.972 61 T CA -0.373 61.674 62.100 -0.088 0.000 0.967 61 T CB 0.500 69.320 68.868 -0.081 0.000 0.926 61 T HN 0.082 nan 8.240 nan 0.000 0.459 62 L N 3.808 124.972 121.223 -0.099 0.000 2.289 62 L HA 0.616 4.967 4.340 0.018 0.000 0.285 62 L C 0.115 176.881 176.870 -0.174 0.000 1.049 62 L CA 0.138 54.890 54.840 -0.147 0.000 0.804 62 L CB 1.007 42.981 42.059 -0.142 0.000 1.195 62 L HN 0.547 nan 8.230 nan 0.000 0.428 63 K N 2.643 122.898 120.400 -0.242 0.000 2.542 63 K HA 0.347 4.678 4.320 0.018 0.000 0.259 63 K C -1.575 174.816 176.600 -0.350 0.000 0.932 63 K CA -0.764 55.388 56.287 -0.225 0.000 0.820 63 K CB 1.311 33.754 32.500 -0.095 0.000 1.345 63 K HN 0.230 nan 8.250 nan 0.000 0.432 64 Y N 2.985 123.255 120.300 -0.049 0.000 2.569 64 Y HA 0.074 4.634 4.550 0.016 0.000 0.332 64 Y C -1.708 174.140 175.900 -0.087 0.000 1.120 64 Y CA -1.319 56.740 58.100 -0.069 0.000 1.416 64 Y CB 0.623 39.046 38.460 -0.061 0.000 1.210 64 Y HN 0.550 nan 8.280 nan 0.000 0.528 65 P HA -0.107 nan 4.420 nan 0.000 0.220 65 P C -0.240 176.994 177.300 -0.110 0.000 1.148 65 P CA 1.338 64.378 63.100 -0.100 0.000 0.803 65 P CB 0.346 31.947 31.700 -0.165 0.000 0.782 66 I N -0.729 119.802 120.570 -0.066 0.000 2.577 66 I HA 0.250 4.431 4.170 0.018 0.000 0.300 66 I C 0.641 176.751 176.117 -0.013 0.000 0.990 66 I CA -0.530 60.719 61.300 -0.085 0.000 1.283 66 I CB 1.032 38.974 38.000 -0.097 0.000 1.411 66 I HN -0.208 nan 8.210 nan 0.000 0.515 67 E N 4.002 124.195 120.200 -0.012 0.000 2.260 67 E HA 0.229 4.590 4.350 0.018 0.000 0.266 67 E C -0.760 175.914 176.600 0.122 0.000 0.887 67 E CA -0.622 55.807 56.400 0.049 0.000 0.777 67 E CB 0.921 30.618 29.700 -0.004 0.000 1.205 67 E HN 0.661 nan 8.360 nan 0.000 0.414 68 H N 2.096 121.144 119.070 -0.036 0.000 3.366 68 H HA -0.286 4.272 4.556 0.004 0.000 0.233 68 H C 0.998 176.340 175.328 0.024 0.000 1.102 68 H CA 2.108 58.148 56.048 -0.012 0.000 1.184 68 H CB -1.142 28.615 29.762 -0.007 0.000 1.216 68 H HN 0.846 nan 8.280 nan 0.000 0.317 69 G N -1.498 107.359 108.800 0.095 0.000 2.481 69 G HA2 -0.226 3.745 3.960 0.018 0.000 0.200 69 G HA3 -0.226 3.745 3.960 0.018 0.000 0.200 69 G C 0.060 174.976 174.900 0.025 0.000 1.012 69 G CA -0.183 44.956 45.100 0.064 0.000 0.676 69 G HN 0.289 nan 8.290 nan 0.000 0.488 70 I N 2.532 123.117 120.570 0.025 0.000 2.496 70 I HA 0.369 4.550 4.170 0.018 0.000 0.285 70 I C 1.154 177.202 176.117 -0.115 0.000 1.080 70 I CA -0.410 60.879 61.300 -0.019 0.000 1.404 70 I CB 1.547 39.545 38.000 -0.003 0.000 1.403 70 I HN -0.006 nan 8.210 nan 0.000 0.539 71 V N 7.100 126.876 119.914 -0.230 0.000 2.441 71 V HA -0.094 4.037 4.120 0.018 0.000 0.279 71 V C 1.393 177.303 176.094 -0.306 0.000 0.990 71 V CA 0.684 62.715 62.300 -0.447 0.000 1.116 71 V CB -0.357 30.878 31.823 -0.979 0.000 0.977 71 V HN 0.963 nan 8.190 nan 0.000 0.470 72 T N 3.259 117.690 114.554 -0.204 0.000 2.737 72 T HA -0.085 4.276 4.350 0.018 0.000 0.265 72 T C 0.996 175.628 174.700 -0.113 0.000 1.038 72 T CA 1.265 63.295 62.100 -0.117 0.000 1.144 72 T CB -0.095 68.732 68.868 -0.070 0.000 0.866 72 T HN 0.682 nan 8.240 nan 0.000 0.434 73 N N -0.959 117.643 118.700 -0.164 0.000 2.410 73 N HA 0.082 4.833 4.740 0.018 0.000 0.287 73 N C -0.529 174.891 175.510 -0.151 0.000 1.044 73 N CA -0.395 52.604 53.050 -0.085 0.000 0.881 73 N CB 1.179 39.639 38.487 -0.045 0.000 1.405 73 N HN 0.192 nan 8.380 nan 0.000 0.490 74 W N 2.330 123.635 121.300 0.008 0.000 2.402 74 W HA -0.042 4.634 4.660 0.027 0.000 0.286 74 W C 1.323 177.857 176.519 0.025 0.000 1.221 74 W CA 0.452 57.809 57.345 0.021 0.000 1.257 74 W CB 0.360 29.847 29.460 0.046 0.000 1.120 74 W HN 0.629 nan 8.180 nan 0.000 0.551 75 D N 0.191 120.722 120.400 0.219 0.000 2.077 75 D HA -0.217 4.434 4.640 0.018 0.000 0.193 75 D C 1.771 178.131 176.300 0.101 0.000 0.989 75 D CA 2.073 56.163 54.000 0.152 0.000 0.831 75 D CB -0.686 40.171 40.800 0.095 0.000 0.979 75 D HN 0.183 nan 8.370 nan 0.000 0.449 76 D N -0.105 120.314 120.400 0.032 0.000 2.224 76 D HA -0.138 4.513 4.640 0.018 0.000 0.205 76 D C 1.884 178.157 176.300 -0.046 0.000 0.965 76 D CA 0.476 54.473 54.000 -0.004 0.000 0.852 76 D CB -0.456 40.322 40.800 -0.037 0.000 0.947 76 D HN 0.094 nan 8.370 nan 0.000 0.494 77 M N 0.664 120.193 119.600 -0.119 0.000 2.108 77 M HA -0.146 4.345 4.480 0.018 0.000 0.261 77 M C 2.007 178.221 176.300 -0.144 0.000 1.066 77 M CA 1.494 56.635 55.300 -0.264 0.000 1.107 77 M CB -0.553 31.735 32.600 -0.519 0.000 1.356 77 M HN 0.177 nan 8.290 nan 0.000 0.406 78 E N -0.040 120.246 120.200 0.144 0.000 2.118 78 E HA -0.230 4.131 4.350 0.018 0.000 0.195 78 E C 1.638 178.484 176.600 0.409 0.000 0.992 78 E CA 1.129 57.776 56.400 0.411 0.000 0.804 78 E CB 0.136 30.092 29.700 0.425 0.000 0.741 78 E HN 0.346 nan 8.360 nan 0.000 0.458 79 K N 0.450 121.001 120.400 0.252 0.000 2.147 79 K HA -0.123 4.208 4.320 0.018 0.000 0.205 79 K C 2.166 178.877 176.600 0.185 0.000 1.049 79 K CA 0.801 57.239 56.287 0.252 0.000 0.936 79 K CB -0.412 32.176 32.500 0.147 0.000 0.722 79 K HN 0.350 nan 8.250 nan 0.000 0.446 80 I N -0.700 119.899 120.570 0.049 0.000 2.142 80 I HA -0.260 3.921 4.170 0.018 0.000 0.240 80 I C 2.280 178.433 176.117 0.061 0.000 1.078 80 I CA 1.142 62.453 61.300 0.019 0.000 1.343 80 I CB -0.389 37.489 38.000 -0.203 0.000 1.046 80 I HN 0.142 nan 8.210 nan 0.000 0.405 81 W N 0.741 122.053 121.300 0.019 0.000 2.381 81 W HA -0.181 4.494 4.660 0.024 0.000 0.301 81 W C 2.778 178.935 176.519 -0.602 0.000 1.205 81 W CA 1.352 58.475 57.345 -0.369 0.000 1.285 81 W CB -1.377 27.902 29.460 -0.303 0.000 1.133 81 W HN 0.303 nan 8.180 nan 0.000 0.521 82 H N -0.916 118.201 119.070 0.079 0.000 2.390 82 H HA -0.220 4.347 4.556 0.018 0.000 0.298 82 H C 2.101 177.571 175.328 0.236 0.000 1.106 82 H CA 2.502 58.732 56.048 0.303 0.000 1.297 82 H CB -0.606 29.476 29.762 0.534 0.000 1.375 82 H HN 0.144 nan 8.280 nan 0.000 0.509 83 H N -0.586 118.453 119.070 -0.051 0.000 2.299 83 H HA -0.081 4.488 4.556 0.020 0.000 0.302 83 H C 2.071 177.252 175.328 -0.244 0.000 1.078 83 H CA 2.496 58.434 56.048 -0.183 0.000 1.323 83 H CB -0.358 29.297 29.762 -0.178 0.000 1.381 83 H HN 0.386 nan 8.280 nan 0.000 0.498 84 T N 0.593 115.009 114.554 -0.229 0.000 2.653 84 T HA -0.209 4.152 4.350 0.018 0.000 0.268 84 T C 1.587 176.092 174.700 -0.324 0.000 1.035 84 T CA 1.824 63.740 62.100 -0.305 0.000 1.154 84 T CB -0.515 68.178 68.868 -0.292 0.000 0.862 84 T HN 0.161 nan 8.240 nan 0.000 0.441 85 F N 0.484 120.354 119.950 -0.135 0.000 2.049 85 F HA 0.184 4.724 4.527 0.021 0.000 0.288 85 F C 1.946 177.598 175.800 -0.245 0.000 1.141 85 F CA 0.062 57.884 58.000 -0.298 0.000 1.165 85 F CB -1.313 37.383 39.000 -0.506 0.000 1.012 85 F HN 0.149 nan 8.300 nan 0.000 0.475 86 Y N -0.141 120.205 120.300 0.077 0.000 2.462 86 Y HA 0.166 4.726 4.550 0.017 0.000 0.293 86 Y C 0.940 176.755 175.900 -0.142 0.000 1.195 86 Y CA 0.006 58.110 58.100 0.006 0.000 1.276 86 Y CB -0.813 37.702 38.460 0.092 0.000 1.082 86 Y HN 0.211 nan 8.280 nan 0.000 0.514 87 N N -1.414 117.196 118.700 -0.149 0.000 2.802 87 N HA -0.038 4.713 4.740 0.018 0.000 0.254 87 N C 1.382 176.632 175.510 -0.432 0.000 1.012 87 N CA -0.012 52.837 53.050 -0.334 0.000 0.986 87 N CB 0.305 38.426 38.487 -0.610 0.000 1.711 87 N HN -0.038 nan 8.380 nan 0.000 0.581 88 E N 1.458 121.300 120.200 -0.596 0.000 1.999 88 E HA -0.008 4.353 4.350 0.018 0.000 0.194 88 E C 1.686 178.134 176.600 -0.253 0.000 0.995 88 E CA 1.019 57.126 56.400 -0.489 0.000 0.825 88 E CB -0.263 29.094 29.700 -0.570 0.000 0.777 88 E HN 0.289 nan 8.360 nan 0.000 0.459 89 L N 0.377 121.482 121.223 -0.197 0.000 2.599 89 L HA 0.136 4.487 4.340 0.018 0.000 0.230 89 L C 0.394 177.233 176.870 -0.051 0.000 1.141 89 L CA 0.065 54.834 54.840 -0.118 0.000 0.877 89 L CB -0.145 41.789 42.059 -0.207 0.000 1.009 89 L HN 0.104 nan 8.230 nan 0.000 0.447 90 R N -0.381 120.072 120.500 -0.078 0.000 3.641 90 R HA -0.148 4.203 4.340 0.018 0.000 0.286 90 R C -0.027 176.259 176.300 -0.022 0.000 1.153 90 R CA 0.695 56.776 56.100 -0.032 0.000 0.775 90 R CB -2.536 27.760 30.300 -0.007 0.000 1.215 90 R HN 0.372 nan 8.270 nan 0.000 0.474 91 V N -3.217 116.647 119.914 -0.084 0.000 3.234 91 V HA 0.891 5.022 4.120 0.018 0.000 0.317 91 V C 0.485 176.413 176.094 -0.278 0.000 1.081 91 V CA -0.387 61.835 62.300 -0.130 0.000 1.037 91 V CB 2.037 33.684 31.823 -0.294 0.000 1.148 91 V HN 0.204 nan 8.190 nan 0.000 0.453 92 A N 1.964 124.683 122.820 -0.169 0.000 2.293 92 A HA 0.719 5.050 4.320 0.018 0.000 0.312 92 A C -1.320 176.122 177.584 -0.236 0.000 1.309 92 A CA -1.620 50.258 52.037 -0.265 0.000 0.839 92 A CB 0.893 19.874 19.000 -0.032 0.000 1.155 92 A HN 0.763 nan 8.150 nan 0.000 0.501 93 P HA -0.188 nan 4.420 nan 0.000 0.221 93 P C 0.485 177.604 177.300 -0.302 0.000 1.145 93 P CA 1.281 63.985 63.100 -0.660 0.000 0.795 93 P CB 0.353 31.291 31.700 -1.269 0.000 0.775 94 E N 0.138 120.240 120.200 -0.164 0.000 2.338 94 E HA -0.146 4.215 4.350 0.018 0.000 0.197 94 E C 2.015 178.559 176.600 -0.094 0.000 1.007 94 E CA 0.806 57.157 56.400 -0.081 0.000 0.849 94 E CB -0.551 29.141 29.700 -0.013 0.000 0.774 94 E HN 0.502 nan 8.360 nan 0.000 0.506 95 E N -0.149 119.978 120.200 -0.122 0.000 2.340 95 E HA -0.028 4.333 4.350 0.018 0.000 0.198 95 E C -0.081 176.335 176.600 -0.306 0.000 0.961 95 E CA 0.140 56.413 56.400 -0.212 0.000 0.905 95 E CB 0.424 29.973 29.700 -0.252 0.000 0.884 95 E HN 0.254 nan 8.360 nan 0.000 0.491 96 H N 1.591 120.574 119.070 -0.145 0.000 2.718 96 H HA 0.309 4.876 4.556 0.019 0.000 0.295 96 H C -2.469 172.738 175.328 -0.201 0.000 1.051 96 H CA -2.190 53.786 56.048 -0.121 0.000 1.260 96 H CB 1.316 31.029 29.762 -0.082 0.000 1.403 96 H HN 0.113 nan 8.280 nan 0.000 0.488 97 P HA -0.059 nan 4.420 nan 0.000 0.268 97 P C -0.278 176.929 177.300 -0.155 0.000 1.204 97 P CA 0.032 62.932 63.100 -0.333 0.000 0.768 97 P CB 1.107 32.364 31.700 -0.738 0.000 0.842 98 V N 5.977 125.791 119.914 -0.166 0.000 2.444 98 V HA 0.341 4.472 4.120 0.018 0.000 0.294 98 V C -0.479 175.652 176.094 0.061 0.000 1.022 98 V CA -1.145 61.123 62.300 -0.054 0.000 0.850 98 V CB 1.229 32.966 31.823 -0.143 0.000 0.992 98 V HN 0.381 nan 8.190 nan 0.000 0.426 99 L N 7.262 128.591 121.223 0.177 0.000 2.416 99 L HA 0.474 4.825 4.340 0.018 0.000 0.272 99 L C -0.978 175.964 176.870 0.119 0.000 1.161 99 L CA 0.034 55.028 54.840 0.256 0.000 0.845 99 L CB 0.589 42.776 42.059 0.214 0.000 1.119 99 L HN 0.616 nan 8.230 nan 0.000 0.464 100 L N 4.796 126.111 121.223 0.154 0.000 2.356 100 L HA 0.338 4.689 4.340 0.018 0.000 0.277 100 L C 0.175 177.159 176.870 0.190 0.000 0.996 100 L CA -0.500 54.407 54.840 0.113 0.000 0.822 100 L CB 1.893 43.959 42.059 0.011 0.000 1.256 100 L HN 0.538 nan 8.230 nan 0.000 0.413 101 T N 2.817 117.495 114.554 0.207 0.000 2.926 101 T HA 0.217 4.578 4.350 0.018 0.000 0.307 101 T C -0.398 174.410 174.700 0.180 0.000 1.059 101 T CA -0.070 62.142 62.100 0.186 0.000 1.122 101 T CB 0.302 69.278 68.868 0.180 0.000 0.972 101 T HN 0.761 nan 8.240 nan 0.000 0.545 102 E N 2.144 122.425 120.200 0.134 0.000 2.331 102 E HA 0.682 5.043 4.350 0.018 0.000 0.275 102 E C -1.010 175.629 176.600 0.064 0.000 0.895 102 E CA -1.308 55.160 56.400 0.113 0.000 0.753 102 E CB 1.520 31.286 29.700 0.111 0.000 1.216 102 E HN 0.604 nan 8.360 nan 0.000 0.434 103 A N 2.944 125.794 122.820 0.049 0.000 2.346 103 A HA 0.435 4.766 4.320 0.018 0.000 0.252 103 A C -2.252 175.284 177.584 -0.081 0.000 1.089 103 A CA -1.241 50.791 52.037 -0.008 0.000 0.797 103 A CB -0.354 18.680 19.000 0.057 0.000 1.047 103 A HN 0.521 nan 8.150 nan 0.000 0.494 104 P HA 0.317 nan 4.420 nan 0.000 0.271 104 P C -0.525 176.755 177.300 -0.033 0.000 1.226 104 P CA 0.389 63.318 63.100 -0.285 0.000 0.765 104 P CB 0.164 31.474 31.700 -0.651 0.000 0.835 105 L N 2.006 123.251 121.223 0.038 0.000 3.472 105 L HA -0.225 4.127 4.340 0.018 0.000 0.596 105 L C -0.105 176.819 176.870 0.091 0.000 1.310 105 L CA 0.416 55.309 54.840 0.089 0.000 0.966 105 L CB -1.757 40.380 42.059 0.129 0.000 1.626 105 L HN 0.615 nan 8.230 nan 0.000 0.865 106 N N 1.063 119.806 118.700 0.072 0.000 2.687 106 N HA 0.430 5.181 4.740 0.018 0.000 0.275 106 N C -2.534 173.025 175.510 0.081 0.000 1.789 106 N CA -0.829 52.269 53.050 0.079 0.000 0.806 106 N CB 1.177 39.711 38.487 0.080 0.000 1.256 106 N HN 0.202 nan 8.380 nan 0.000 0.500 107 P HA 0.473 nan 4.420 nan 0.000 0.288 107 P C -0.043 177.306 177.300 0.082 0.000 1.300 107 P CA -0.578 62.570 63.100 0.079 0.000 0.910 107 P CB 2.168 33.908 31.700 0.067 0.000 1.256 108 K N -0.393 120.058 120.400 0.084 0.000 2.380 108 K HA 0.241 4.572 4.320 0.018 0.000 0.200 108 K C 1.680 178.344 176.600 0.107 0.000 1.201 108 K CA 0.472 56.810 56.287 0.086 0.000 0.916 108 K CB -0.202 32.339 32.500 0.067 0.000 1.187 108 K HN 0.342 nan 8.250 nan 0.000 0.498 109 A N 1.776 124.662 122.820 0.110 0.000 2.172 109 A HA -0.096 4.235 4.320 0.018 0.000 0.216 109 A C 1.409 179.089 177.584 0.161 0.000 1.154 109 A CA 1.206 53.311 52.037 0.113 0.000 0.701 109 A CB -0.355 18.703 19.000 0.095 0.000 0.789 109 A HN 0.176 nan 8.150 nan 0.000 0.465 110 N N -0.182 118.667 118.700 0.248 0.000 2.333 110 N HA -0.074 4.677 4.740 0.018 0.000 0.178 110 N C 1.742 177.459 175.510 0.346 0.000 1.018 110 N CA 0.945 54.253 53.050 0.430 0.000 0.882 110 N CB -0.436 38.409 38.487 0.596 0.000 0.984 110 N HN 0.614 nan 8.380 nan 0.000 0.434 111 R N 1.555 122.199 120.500 0.241 0.000 2.094 111 R HA -0.135 4.216 4.340 0.018 0.000 0.239 111 R C 1.542 177.923 176.300 0.135 0.000 1.137 111 R CA 1.632 57.841 56.100 0.182 0.000 0.943 111 R CB -0.041 30.337 30.300 0.131 0.000 0.850 111 R HN 0.324 nan 8.270 nan 0.000 0.433 112 E N -0.047 120.220 120.200 0.112 0.000 2.085 112 E HA -0.250 4.111 4.350 0.018 0.000 0.194 112 E C 1.977 178.602 176.600 0.041 0.000 0.994 112 E CA 1.427 57.879 56.400 0.087 0.000 0.801 112 E CB -0.054 29.689 29.700 0.072 0.000 0.743 112 E HN 0.122 nan 8.360 nan 0.000 0.453 113 K N 0.713 121.093 120.400 -0.032 0.000 2.228 113 K HA 0.005 4.337 4.320 0.018 0.000 0.202 113 K C 1.875 178.242 176.600 -0.388 0.000 1.051 113 K CA 0.717 56.848 56.287 -0.259 0.000 0.960 113 K CB 0.005 32.219 32.500 -0.477 0.000 0.743 113 K HN 0.058 nan 8.250 nan 0.000 0.458 114 M N -0.445 119.060 119.600 -0.158 0.000 2.156 114 M HA -0.116 4.375 4.480 0.018 0.000 0.264 114 M C 1.198 177.479 176.300 -0.032 0.000 1.067 114 M CA 1.586 56.886 55.300 0.000 0.000 1.131 114 M CB 0.043 32.843 32.600 0.333 0.000 1.368 114 M HN 0.078 nan 8.290 nan 0.000 0.416 115 T N 0.068 114.619 114.554 -0.004 0.000 2.951 115 T HA -0.174 4.187 4.350 0.018 0.000 0.268 115 T C 1.504 176.099 174.700 -0.176 0.000 1.073 115 T CA 1.305 63.400 62.100 -0.008 0.000 1.134 115 T CB -0.169 68.816 68.868 0.194 0.000 0.884 115 T HN 0.531 nan 8.240 nan 0.000 0.479 116 Q N 0.779 120.529 119.800 -0.083 0.000 1.942 116 Q HA -0.065 4.286 4.340 0.018 0.000 0.203 116 Q C 2.266 178.167 176.000 -0.165 0.000 0.987 116 Q CA 1.485 57.242 55.803 -0.077 0.000 0.844 116 Q CB -0.281 28.472 28.738 0.025 0.000 0.911 116 Q HN 0.473 nan 8.270 nan 0.000 0.423 117 I N 0.508 120.992 120.570 -0.142 0.000 2.127 117 I HA -0.311 3.870 4.170 0.018 0.000 0.241 117 I C 2.456 178.558 176.117 -0.025 0.000 1.075 117 I CA 1.023 62.272 61.300 -0.084 0.000 1.334 117 I CB -0.313 37.669 38.000 -0.030 0.000 1.040 117 I HN 0.417 nan 8.210 nan 0.000 0.405 118 M N -0.470 119.123 119.600 -0.012 0.000 2.213 118 M HA -0.159 4.332 4.480 0.018 0.000 0.263 118 M C 2.126 178.275 176.300 -0.253 0.000 1.062 118 M CA 1.845 57.109 55.300 -0.059 0.000 1.105 118 M CB -1.014 31.421 32.600 -0.276 0.000 1.385 118 M HN 0.164 nan 8.290 nan 0.000 0.417 119 F N 0.069 119.843 119.950 -0.295 0.000 2.530 119 F HA 0.055 4.594 4.527 0.020 0.000 0.292 119 F C 2.276 177.949 175.800 -0.212 0.000 1.109 119 F CA 0.551 58.338 58.000 -0.355 0.000 1.450 119 F CB -0.156 38.397 39.000 -0.744 0.000 1.114 119 F HN 0.230 nan 8.300 nan 0.000 0.560 120 E N -0.726 119.464 120.200 -0.016 0.000 2.094 120 E HA -0.039 4.322 4.350 0.018 0.000 0.193 120 E C 2.020 178.602 176.600 -0.030 0.000 0.950 120 E CA 1.293 57.708 56.400 0.025 0.000 0.842 120 E CB -0.245 29.486 29.700 0.051 0.000 0.816 120 E HN 0.138 nan 8.360 nan 0.000 0.465 121 T N 0.918 115.399 114.554 -0.121 0.000 2.737 121 T HA -0.074 4.287 4.350 0.018 0.000 0.265 121 T C 1.139 175.696 174.700 -0.238 0.000 1.038 121 T CA 1.093 63.029 62.100 -0.274 0.000 1.144 121 T CB -0.170 68.385 68.868 -0.522 0.000 0.866 121 T HN 0.013 nan 8.240 nan 0.000 0.434 122 F N 1.028 121.004 119.950 0.044 0.000 2.664 122 F HA 0.376 4.913 4.527 0.017 0.000 0.303 122 F C 1.046 176.799 175.800 -0.078 0.000 1.092 122 F CA -1.488 56.529 58.000 0.029 0.000 1.305 122 F CB -1.297 37.743 39.000 0.067 0.000 1.054 122 F HN 0.065 nan 8.300 nan 0.000 0.565 123 N N 1.748 120.510 118.700 0.102 0.000 2.726 123 N HA -0.228 4.523 4.740 0.018 0.000 0.263 123 N C -0.040 175.473 175.510 0.006 0.000 0.947 123 N CA 0.657 53.751 53.050 0.073 0.000 0.838 123 N CB -0.494 38.040 38.487 0.078 0.000 0.923 123 N HN 0.338 nan 8.380 nan 0.000 0.559 124 T N -2.407 112.073 114.554 -0.123 0.000 2.923 124 T HA -0.015 4.346 4.350 0.018 0.000 0.309 124 T C -1.345 173.322 174.700 -0.055 0.000 1.059 124 T CA -0.842 61.114 62.100 -0.240 0.000 1.133 124 T CB 1.044 69.609 68.868 -0.505 0.000 1.053 124 T HN 0.066 nan 8.240 nan 0.000 0.530 125 P HA 0.222 nan 4.420 nan 0.000 0.219 125 P C 0.220 177.539 177.300 0.030 0.000 1.150 125 P CA 1.112 64.195 63.100 -0.028 0.000 0.814 125 P CB 0.194 31.814 31.700 -0.135 0.000 0.787 126 A N -1.273 121.445 122.820 -0.171 0.000 2.601 126 A HA 0.786 5.117 4.320 0.018 0.000 0.291 126 A C -1.371 175.958 177.584 -0.425 0.000 1.075 126 A CA -0.581 51.287 52.037 -0.282 0.000 0.671 126 A CB 0.830 19.209 19.000 -1.035 0.000 1.277 126 A HN 0.006 nan 8.150 nan 0.000 0.417 127 M N -0.406 119.084 119.600 -0.183 0.000 2.732 127 M HA 0.794 5.285 4.480 0.018 0.000 0.272 127 M C -1.950 174.512 176.300 0.270 0.000 1.203 127 M CA -0.624 54.641 55.300 -0.059 0.000 0.841 127 M CB 2.053 34.490 32.600 -0.272 0.000 1.685 127 M HN 1.159 nan 8.290 nan 0.000 0.492 128 Y N 0.788 121.175 120.300 0.144 0.000 2.358 128 Y HA 0.633 5.194 4.550 0.018 0.000 0.324 128 Y C -1.979 174.011 175.900 0.151 0.000 1.123 128 Y CA -0.713 57.485 58.100 0.162 0.000 1.067 128 Y CB 1.826 40.384 38.460 0.164 0.000 1.230 128 Y HN 0.667 nan 8.280 nan 0.000 0.429 129 V N 5.036 124.944 119.914 -0.011 0.000 2.509 129 V HA 0.896 5.027 4.120 0.018 0.000 0.284 129 V C -0.145 175.915 176.094 -0.056 0.000 1.047 129 V CA -0.102 62.218 62.300 0.032 0.000 0.952 129 V CB 1.004 32.851 31.823 0.040 0.000 0.988 129 V HN 0.884 nan 8.190 nan 0.000 0.469 130 A N 4.837 127.725 122.820 0.114 0.000 2.488 130 A HA 0.761 5.092 4.320 0.018 0.000 0.298 130 A C -0.803 176.870 177.584 0.149 0.000 1.044 130 A CA -0.658 51.485 52.037 0.177 0.000 0.693 130 A CB 1.012 20.274 19.000 0.436 0.000 1.272 130 A HN 0.754 nan 8.150 nan 0.000 0.402 131 I N 2.976 123.617 120.570 0.119 0.000 2.517 131 I HA -0.040 4.141 4.170 0.018 0.000 0.285 131 I C 1.660 177.818 176.117 0.068 0.000 1.106 131 I CA 0.059 61.401 61.300 0.069 0.000 1.402 131 I CB 0.795 38.817 38.000 0.037 0.000 1.399 131 I HN 0.924 nan 8.210 nan 0.000 0.535 132 Q N 4.802 124.628 119.800 0.043 0.000 2.103 132 Q HA -0.319 4.032 4.340 0.018 0.000 0.213 132 Q C 2.244 178.254 176.000 0.016 0.000 1.008 132 Q CA 2.545 58.371 55.803 0.038 0.000 0.879 132 Q CB -0.191 28.553 28.738 0.010 0.000 0.946 132 Q HN 0.926 nan 8.270 nan 0.000 0.413 133 A N -0.098 122.701 122.820 -0.035 0.000 1.969 133 A HA -0.099 4.232 4.320 0.018 0.000 0.218 133 A C 2.262 179.816 177.584 -0.050 0.000 1.169 133 A CA 1.167 53.178 52.037 -0.043 0.000 0.635 133 A CB -0.415 18.541 19.000 -0.073 0.000 0.810 133 A HN 0.241 nan 8.150 nan 0.000 0.445 134 V N -0.393 119.501 119.914 -0.034 0.000 2.626 134 V HA -0.191 3.940 4.120 0.018 0.000 0.252 134 V C 2.325 178.369 176.094 -0.083 0.000 1.067 134 V CA 1.630 63.883 62.300 -0.079 0.000 1.081 134 V CB -0.577 31.247 31.823 0.003 0.000 0.686 134 V HN 0.472 nan 8.190 nan 0.000 0.468 135 L N -0.682 120.602 121.223 0.100 0.000 2.162 135 L HA 0.026 4.377 4.340 0.018 0.000 0.205 135 L C 2.541 179.479 176.870 0.113 0.000 1.086 135 L CA 1.427 56.402 54.840 0.226 0.000 0.778 135 L CB -0.992 41.175 42.059 0.180 0.000 0.928 135 L HN 0.192 nan 8.230 nan 0.000 0.446 136 S N -0.081 115.647 115.700 0.046 0.000 2.370 136 S HA -0.197 4.285 4.470 0.018 0.000 0.226 136 S C 1.921 176.514 174.600 -0.012 0.000 1.033 136 S CA 1.315 59.534 58.200 0.032 0.000 1.011 136 S CB -0.455 62.757 63.200 0.021 0.000 0.852 136 S HN 0.278 nan 8.310 nan 0.000 0.457 137 L N 0.568 121.729 121.223 -0.102 0.000 2.083 137 L HA -0.051 4.300 4.340 0.018 0.000 0.209 137 L C 1.858 178.634 176.870 -0.156 0.000 1.083 137 L CA 1.668 56.409 54.840 -0.164 0.000 0.752 137 L CB -0.777 41.116 42.059 -0.276 0.000 0.899 137 L HN 0.246 nan 8.230 nan 0.000 0.433 138 Y N -0.382 119.899 120.300 -0.032 0.000 2.207 138 Y HA -0.207 4.354 4.550 0.018 0.000 0.287 138 Y C 2.553 178.433 175.900 -0.032 0.000 1.156 138 Y CA 1.063 59.136 58.100 -0.045 0.000 1.182 138 Y CB -1.286 37.134 38.460 -0.066 0.000 0.979 138 Y HN 0.277 nan 8.280 nan 0.000 0.521 139 A N -0.392 122.506 122.820 0.129 0.000 2.019 139 A HA -0.169 4.162 4.320 0.018 0.000 0.219 139 A C 2.193 179.815 177.584 0.063 0.000 1.164 139 A CA 1.825 53.914 52.037 0.088 0.000 0.644 139 A CB -0.953 18.102 19.000 0.091 0.000 0.805 139 A HN 0.440 nan 8.150 nan 0.000 0.449 140 S N -1.519 114.208 115.700 0.045 0.000 2.671 140 S HA 0.396 4.877 4.470 0.018 0.000 0.220 140 S C 1.159 175.775 174.600 0.026 0.000 0.951 140 S CA 0.758 58.976 58.200 0.029 0.000 0.932 140 S CB -0.612 62.597 63.200 0.014 0.000 0.777 140 S HN 1.904 nan 8.310 nan 0.000 0.508 141 G N 0.987 109.814 108.800 0.045 0.000 2.246 141 G HA2 -0.254 3.717 3.960 0.018 0.000 0.273 141 G HA3 -0.254 3.717 3.960 0.018 0.000 0.273 141 G C -0.032 174.889 174.900 0.034 0.000 1.055 141 G CA 0.117 45.246 45.100 0.048 0.000 0.851 141 G HN 0.639 nan 8.290 nan 0.000 0.500 142 R N -1.976 118.533 120.500 0.014 0.000 2.905 142 R HA 0.831 5.182 4.340 0.018 0.000 0.260 142 R C 1.166 177.398 176.300 -0.113 0.000 1.086 142 R CA -0.162 55.914 56.100 -0.040 0.000 0.978 142 R CB 1.290 31.554 30.300 -0.059 0.000 1.215 142 R HN 0.258 nan 8.270 nan 0.000 0.480 143 T N -3.581 110.892 114.554 -0.135 0.000 3.434 143 T HA 0.109 4.470 4.350 0.018 0.000 0.279 143 T C 0.513 175.094 174.700 -0.198 0.000 0.955 143 T CA -0.086 61.895 62.100 -0.198 0.000 1.048 143 T CB 0.262 69.074 68.868 -0.093 0.000 1.186 143 T HN 0.370 nan 8.240 nan 0.000 0.485 144 T N 1.549 116.023 114.554 -0.132 0.000 2.913 144 T HA 0.684 5.045 4.350 0.018 0.000 0.287 144 T C 0.354 175.009 174.700 -0.075 0.000 1.008 144 T CA 0.566 62.608 62.100 -0.097 0.000 1.067 144 T CB 1.047 69.876 68.868 -0.065 0.000 0.996 144 T HN 0.902 nan 8.240 nan 0.000 0.513 145 G N 0.744 109.510 108.800 -0.057 0.000 2.352 145 G HA2 0.351 4.322 3.960 0.018 0.000 0.283 145 G HA3 0.351 4.322 3.960 0.018 0.000 0.283 145 G C -2.020 172.843 174.900 -0.062 0.000 1.308 145 G CA -0.786 44.281 45.100 -0.055 0.000 0.892 145 G HN 0.843 nan 8.290 nan 0.000 0.504 146 I N 0.453 120.989 120.570 -0.057 0.000 2.512 146 I HA 0.610 4.791 4.170 0.018 0.000 0.287 146 I C -0.830 175.269 176.117 -0.030 0.000 1.069 146 I CA -0.969 60.298 61.300 -0.054 0.000 1.056 146 I CB 1.639 39.594 38.000 -0.075 0.000 1.229 146 I HN 0.428 nan 8.210 nan 0.000 0.429 147 V N 7.893 127.788 119.914 -0.032 0.000 2.481 147 V HA 0.462 4.593 4.120 0.018 0.000 0.286 147 V C 0.135 176.233 176.094 0.006 0.000 1.042 147 V CA -0.563 61.728 62.300 -0.016 0.000 0.928 147 V CB 1.610 33.413 31.823 -0.033 0.000 0.986 147 V HN 0.666 nan 8.190 nan 0.000 0.462 148 M N 5.105 124.719 119.600 0.024 0.000 2.043 148 M HA 0.398 4.889 4.480 0.018 0.000 0.322 148 M C -0.978 175.350 176.300 0.047 0.000 0.962 148 M CA -0.262 55.061 55.300 0.039 0.000 0.927 148 M CB 0.938 33.562 32.600 0.040 0.000 1.466 148 M HN 0.809 nan 8.290 nan 0.000 0.412 149 D N 2.547 122.992 120.400 0.075 0.000 2.177 149 D HA 0.330 4.981 4.640 0.018 0.000 0.247 149 D C -1.450 174.890 176.300 0.067 0.000 1.063 149 D CA 0.293 54.341 54.000 0.080 0.000 0.867 149 D CB 1.391 42.256 40.800 0.109 0.000 1.168 149 D HN 0.595 nan 8.370 nan 0.000 0.445 150 S N 1.755 117.475 115.700 0.033 0.000 2.776 150 S HA 0.571 5.052 4.470 0.018 0.000 0.284 150 S C 0.293 174.893 174.600 -0.000 0.000 1.160 150 S CA -0.455 57.744 58.200 -0.001 0.000 1.051 150 S CB 1.048 64.236 63.200 -0.019 0.000 1.037 150 S HN 0.589 nan 8.310 nan 0.000 0.485 151 G N 2.370 111.158 108.800 -0.020 0.000 2.571 151 G HA2 0.148 4.119 3.960 0.018 0.000 0.225 151 G HA3 0.148 4.119 3.960 0.018 0.000 0.225 151 G C 0.623 175.491 174.900 -0.052 0.000 1.731 151 G CA 0.578 45.660 45.100 -0.031 0.000 0.858 151 G HN 0.636 nan 8.290 nan 0.000 0.611 152 D N -0.830 119.518 120.400 -0.086 0.000 2.929 152 D HA 0.118 4.769 4.640 0.018 0.000 0.291 152 D C 1.641 177.868 176.300 -0.121 0.000 1.086 152 D CA 0.792 54.731 54.000 -0.101 0.000 0.971 152 D CB 0.671 41.390 40.800 -0.134 0.000 1.275 152 D HN 0.351 nan 8.370 nan 0.000 0.469 153 G N 1.124 109.812 108.800 -0.186 0.000 4.424 153 G HA2 0.395 4.366 3.960 0.018 0.000 0.287 153 G HA3 0.395 4.366 3.960 0.018 0.000 0.287 153 G C -0.872 173.837 174.900 -0.318 0.000 1.023 153 G CA -0.010 44.949 45.100 -0.236 0.000 0.790 153 G HN 0.138 nan 8.290 nan 0.000 0.468 154 V N 1.605 121.363 119.914 -0.260 0.000 2.711 154 V HA 0.640 4.771 4.120 0.018 0.000 0.304 154 V C -0.137 175.820 176.094 -0.229 0.000 1.097 154 V CA -0.288 61.824 62.300 -0.314 0.000 0.906 154 V CB 2.126 33.729 31.823 -0.367 0.000 1.015 154 V HN 0.389 nan 8.190 nan 0.000 0.427 155 T N 2.524 116.933 114.554 -0.242 0.000 2.918 155 T HA 0.739 5.100 4.350 0.018 0.000 0.283 155 T C -0.592 173.983 174.700 -0.208 0.000 1.001 155 T CA -0.371 61.634 62.100 -0.158 0.000 1.041 155 T CB 1.253 70.049 68.868 -0.121 0.000 1.028 155 T HN 0.824 nan 8.240 nan 0.000 0.511 156 H N -0.076 118.972 119.070 -0.036 0.000 3.083 156 H HA 0.453 5.021 4.556 0.021 0.000 0.339 156 H C -0.843 174.472 175.328 -0.022 0.000 1.020 156 H CA -0.953 55.081 56.048 -0.024 0.000 1.360 156 H CB 1.700 31.453 29.762 -0.015 0.000 1.811 156 H HN 0.961 nan 8.280 nan 0.000 0.493 157 T N 1.036 115.656 114.554 0.109 0.000 2.815 157 T HA 0.513 4.874 4.350 0.018 0.000 0.289 157 T C -0.634 174.074 174.700 0.013 0.000 1.000 157 T CA -0.806 61.318 62.100 0.041 0.000 0.958 157 T CB 0.994 69.875 68.868 0.021 0.000 0.944 157 T HN 0.192 nan 8.240 nan 0.000 0.442 158 V N 5.796 125.702 119.914 -0.013 0.000 2.326 158 V HA 0.407 4.538 4.120 0.018 0.000 0.281 158 V C -2.195 173.868 176.094 -0.050 0.000 1.015 158 V CA -2.199 60.079 62.300 -0.036 0.000 0.823 158 V CB 1.544 33.339 31.823 -0.046 0.000 1.009 158 V HN 0.771 nan 8.190 nan 0.000 0.436 159 P HA 0.195 nan 4.420 nan 0.000 0.266 159 P C -0.292 176.998 177.300 -0.016 0.000 1.419 159 P CA 0.229 63.290 63.100 -0.065 0.000 1.112 159 P CB 0.273 31.910 31.700 -0.105 0.000 1.438 160 I N 4.692 125.250 120.570 -0.020 0.000 2.337 160 I HA 0.130 4.311 4.170 0.018 0.000 0.291 160 I C 0.349 176.502 176.117 0.060 0.000 1.046 160 I CA -0.803 60.495 61.300 -0.004 0.000 1.324 160 I CB 0.238 38.182 38.000 -0.093 0.000 1.409 160 I HN 0.283 nan 8.210 nan 0.000 0.494 161 Y N 7.030 127.334 120.300 0.007 0.000 2.434 161 Y HA 0.186 4.746 4.550 0.018 0.000 0.341 161 Y C 0.599 176.559 175.900 0.099 0.000 0.965 161 Y CA -0.609 57.523 58.100 0.053 0.000 1.205 161 Y CB 0.202 38.714 38.460 0.087 0.000 1.121 161 Y HN 0.609 nan 8.280 nan 0.000 0.507 162 E N 4.273 124.245 120.200 -0.380 0.000 2.586 162 E HA -0.246 4.115 4.350 0.018 0.000 0.259 162 E C 0.997 177.391 176.600 -0.344 0.000 1.107 162 E CA 1.249 57.429 56.400 -0.367 0.000 0.754 162 E CB -1.510 27.885 29.700 -0.508 0.000 1.335 162 E HN 1.274 nan 8.360 nan 0.000 0.411 163 G N -0.941 107.634 108.800 -0.375 0.000 2.141 163 G HA2 -0.333 3.638 3.960 0.018 0.000 0.242 163 G HA3 -0.333 3.638 3.960 0.018 0.000 0.242 163 G C -0.325 174.137 174.900 -0.730 0.000 0.982 163 G CA 0.438 45.240 45.100 -0.496 0.000 0.662 163 G HN 0.217 nan 8.290 nan 0.000 0.527 164 Y N 0.339 120.660 120.300 0.035 0.000 2.376 164 Y HA 0.713 5.274 4.550 0.018 0.000 0.340 164 Y C 0.544 176.493 175.900 0.081 0.000 0.965 164 Y CA -0.789 57.367 58.100 0.093 0.000 1.078 164 Y CB 1.771 40.323 38.460 0.154 0.000 1.193 164 Y HN 0.474 nan 8.280 nan 0.000 0.452 165 A N 3.703 126.622 122.820 0.164 0.000 2.388 165 A HA 0.528 4.859 4.320 0.018 0.000 0.257 165 A C -0.401 177.259 177.584 0.128 0.000 1.095 165 A CA -0.508 51.589 52.037 0.100 0.000 0.791 165 A CB 0.125 19.158 19.000 0.055 0.000 1.029 165 A HN 0.863 nan 8.150 nan 0.000 0.489 166 L N 4.742 126.004 121.223 0.065 0.000 2.449 166 L HA 0.222 4.573 4.340 0.018 0.000 0.255 166 L C -1.144 175.702 176.870 -0.040 0.000 1.167 166 L CA -1.474 53.394 54.840 0.046 0.000 1.090 166 L CB 0.718 42.788 42.059 0.019 0.000 1.385 166 L HN 0.660 nan 8.230 nan 0.000 0.411 167 P HA -0.296 nan 4.420 nan 0.000 0.218 167 P C 1.416 178.725 177.300 0.015 0.000 1.154 167 P CA 1.832 64.956 63.100 0.040 0.000 0.872 167 P CB -0.219 31.530 31.700 0.082 0.000 0.790 168 H N 0.322 119.404 119.070 0.019 0.000 2.394 168 H HA -0.059 4.508 4.556 0.019 0.000 0.297 168 H C 1.638 176.973 175.328 0.012 0.000 1.113 168 H CA 1.903 57.959 56.048 0.013 0.000 1.277 168 H CB -1.269 28.494 29.762 0.003 0.000 1.370 168 H HN 0.183 nan 8.280 nan 0.000 0.506 169 A N 1.743 124.234 122.820 -0.548 0.000 2.132 169 A HA 0.226 4.557 4.320 0.018 0.000 0.213 169 A C 1.495 178.993 177.584 -0.143 0.000 1.154 169 A CA -0.351 51.485 52.037 -0.335 0.000 0.753 169 A CB -0.303 18.433 19.000 -0.440 0.000 0.826 169 A HN 0.299 nan 8.150 nan 0.000 0.469 170 I N 1.906 122.413 120.570 -0.104 0.000 2.769 170 I HA -0.039 4.143 4.170 0.018 0.000 0.285 170 I C -0.341 175.792 176.117 0.026 0.000 1.173 170 I CA 0.552 61.839 61.300 -0.021 0.000 1.389 170 I CB 0.015 38.017 38.000 0.002 0.000 1.404 170 I HN 0.204 nan 8.210 nan 0.000 0.544 171 L N 7.552 128.798 121.223 0.039 0.000 2.325 171 L HA 0.544 4.895 4.340 0.018 0.000 0.279 171 L C 0.253 177.177 176.870 0.092 0.000 1.054 171 L CA -0.613 54.253 54.840 0.044 0.000 0.804 171 L CB 1.518 43.583 42.059 0.010 0.000 1.200 171 L HN 0.581 nan 8.230 nan 0.000 0.436 172 R N 2.871 123.386 120.500 0.024 0.000 2.480 172 R HA 0.634 4.985 4.340 0.018 0.000 0.306 172 R C -1.781 174.445 176.300 -0.123 0.000 0.958 172 R CA -0.704 55.319 56.100 -0.128 0.000 0.861 172 R CB 1.783 32.033 30.300 -0.083 0.000 1.171 172 R HN 0.429 nan 8.270 nan 0.000 0.445 173 L N 2.615 123.734 121.223 -0.174 0.000 2.370 173 L HA 0.395 4.746 4.340 0.018 0.000 0.266 173 L C -0.820 175.963 176.870 -0.146 0.000 1.002 173 L CA -0.290 54.474 54.840 -0.127 0.000 0.818 173 L CB 2.271 44.263 42.059 -0.112 0.000 1.325 173 L HN 0.617 nan 8.230 nan 0.000 0.418 174 D N 4.563 124.903 120.400 -0.100 0.000 2.688 174 D HA 0.257 4.908 4.640 0.018 0.000 0.228 174 D C -1.004 175.232 176.300 -0.106 0.000 1.116 174 D CA 0.302 54.250 54.000 -0.087 0.000 1.023 174 D CB 0.181 40.962 40.800 -0.033 0.000 1.100 174 D HN 0.143 nan 8.370 nan 0.000 0.487 175 L N 1.032 122.174 121.223 -0.136 0.000 2.661 175 L HA 0.576 4.927 4.340 0.018 0.000 0.263 175 L C -1.450 175.338 176.870 -0.136 0.000 0.956 175 L CA -0.344 54.414 54.840 -0.136 0.000 0.918 175 L CB 1.458 43.422 42.059 -0.159 0.000 1.280 175 L HN 0.152 nan 8.230 nan 0.000 0.416 176 A N 2.911 125.666 122.820 -0.109 0.000 2.573 176 A HA 0.726 5.057 4.320 0.018 0.000 0.310 176 A C 0.932 178.497 177.584 -0.033 0.000 1.142 176 A CA -0.025 51.967 52.037 -0.076 0.000 0.620 176 A CB -0.369 18.579 19.000 -0.087 0.000 1.382 176 A HN 1.736 nan 8.150 nan 0.000 0.545 177 G N 0.459 109.263 108.800 0.007 0.000 3.575 177 G HA2 -0.453 3.518 3.960 0.018 0.000 0.292 177 G HA3 -0.453 3.518 3.960 0.018 0.000 0.292 177 G C 1.293 176.206 174.900 0.021 0.000 1.114 177 G CA 2.457 47.571 45.100 0.022 0.000 1.087 177 G HN 1.128 nan 8.290 nan 0.000 1.261 178 R N 0.534 121.028 120.500 -0.010 0.000 2.081 178 R HA 0.058 4.410 4.340 0.018 0.000 0.235 178 R C 2.367 178.684 176.300 0.028 0.000 1.131 178 R CA 1.781 57.882 56.100 0.002 0.000 0.960 178 R CB -0.647 29.644 30.300 -0.015 0.000 0.856 178 R HN 0.534 nan 8.270 nan 0.000 0.436 179 D N 0.582 120.988 120.400 0.009 0.000 2.178 179 D HA -0.110 4.541 4.640 0.018 0.000 0.201 179 D C 1.480 177.818 176.300 0.063 0.000 0.980 179 D CA 0.771 54.781 54.000 0.016 0.000 0.842 179 D CB 0.060 40.839 40.800 -0.036 0.000 0.948 179 D HN 0.026 nan 8.370 nan 0.000 0.472 180 L N 0.367 121.627 121.223 0.062 0.000 2.209 180 L HA 0.020 4.371 4.340 0.018 0.000 0.207 180 L C 2.160 179.119 176.870 0.148 0.000 1.094 180 L CA 1.332 56.245 54.840 0.122 0.000 0.790 180 L CB -1.337 40.767 42.059 0.075 0.000 0.932 180 L HN 0.091 nan 8.230 nan 0.000 0.447 181 T N -0.708 113.908 114.554 0.104 0.000 2.770 181 T HA -0.102 4.259 4.350 0.018 0.000 0.258 181 T C 1.465 176.207 174.700 0.070 0.000 1.039 181 T CA 1.136 63.281 62.100 0.075 0.000 1.143 181 T CB -0.096 68.798 68.868 0.044 0.000 0.866 181 T HN 0.180 nan 8.240 nan 0.000 0.428 182 D N 0.333 120.779 120.400 0.078 0.000 2.144 182 D HA -0.079 4.572 4.640 0.018 0.000 0.199 182 D C 1.678 178.047 176.300 0.114 0.000 0.984 182 D CA 0.842 54.892 54.000 0.083 0.000 0.834 182 D CB -0.397 40.449 40.800 0.077 0.000 0.955 182 D HN 0.345 nan 8.370 nan 0.000 0.465 183 Y N 1.016 121.331 120.300 0.025 0.000 2.200 183 Y HA -0.122 4.433 4.550 0.008 0.000 0.290 183 Y C 2.059 177.984 175.900 0.041 0.000 1.137 183 Y CA 0.769 58.888 58.100 0.031 0.000 1.163 183 Y CB -0.486 37.990 38.460 0.027 0.000 0.988 183 Y HN -0.056 nan 8.280 nan 0.000 0.518 184 L N 0.113 121.293 121.223 -0.073 0.000 2.141 184 L HA -0.179 4.172 4.340 0.018 0.000 0.209 184 L C 2.443 179.263 176.870 -0.083 0.000 1.094 184 L CA 1.830 56.598 54.840 -0.120 0.000 0.763 184 L CB -0.764 41.295 42.059 -0.000 0.000 0.908 184 L HN 0.410 nan 8.230 nan 0.000 0.437 185 M N -0.887 118.704 119.600 -0.016 0.000 2.117 185 M HA -0.261 4.230 4.480 0.018 0.000 0.262 185 M C 2.250 178.528 176.300 -0.036 0.000 1.065 185 M CA 1.868 57.186 55.300 0.030 0.000 1.114 185 M CB -0.163 32.476 32.600 0.064 0.000 1.361 185 M HN 0.266 nan 8.290 nan 0.000 0.408 186 K N 0.173 120.519 120.400 -0.090 0.000 2.288 186 K HA -0.087 4.244 4.320 0.018 0.000 0.201 186 K C 1.626 178.085 176.600 -0.236 0.000 1.048 186 K CA 0.609 56.822 56.287 -0.123 0.000 0.956 186 K CB 0.090 32.562 32.500 -0.046 0.000 0.746 186 K HN 0.337 nan 8.250 nan 0.000 0.461 187 I N 1.076 121.436 120.570 -0.350 0.000 2.286 187 I HA -0.165 4.016 4.170 0.018 0.000 0.245 187 I C 1.072 177.091 176.117 -0.163 0.000 1.104 187 I CA 0.909 62.036 61.300 -0.289 0.000 1.397 187 I CB -0.508 37.292 38.000 -0.333 0.000 1.072 187 I HN 0.102 nan 8.210 nan 0.000 0.417 188 L N 0.531 121.685 121.223 -0.114 0.000 2.919 188 L HA 0.057 4.408 4.340 0.018 0.000 0.242 188 L C 1.287 178.067 176.870 -0.149 0.000 1.366 188 L CA 0.681 55.457 54.840 -0.105 0.000 1.212 188 L CB -0.797 41.265 42.059 0.004 0.000 1.604 188 L HN 0.044 nan 8.230 nan 0.000 0.433 189 T N -2.145 112.321 114.554 -0.147 0.000 3.087 189 T HA 0.078 4.439 4.350 0.018 0.000 0.283 189 T C 1.463 176.084 174.700 -0.132 0.000 0.956 189 T CA 0.424 62.444 62.100 -0.133 0.000 0.894 189 T CB 0.352 69.168 68.868 -0.086 0.000 1.160 189 T HN 0.566 nan 8.240 nan 0.000 0.532 190 E N 0.445 120.559 120.200 -0.144 0.000 2.140 190 E HA 0.098 4.459 4.350 0.018 0.000 0.191 190 E C 2.121 178.627 176.600 -0.157 0.000 0.973 190 E CA 0.521 56.846 56.400 -0.126 0.000 0.829 190 E CB -0.125 29.514 29.700 -0.102 0.000 0.781 190 E HN 0.126 nan 8.360 nan 0.000 0.466 191 R N 1.311 121.669 120.500 -0.236 0.000 2.080 191 R HA 0.209 4.560 4.340 0.018 0.000 0.222 191 R C 0.629 176.704 176.300 -0.374 0.000 1.107 191 R CA 1.425 57.328 56.100 -0.329 0.000 0.980 191 R CB -0.230 29.782 30.300 -0.481 0.000 0.879 191 R HN 0.220 nan 8.270 nan 0.000 0.439 192 G N -1.805 106.762 108.800 -0.389 0.000 2.533 192 G HA2 0.388 4.359 3.960 0.018 0.000 0.304 192 G HA3 0.388 4.359 3.960 0.018 0.000 0.304 192 G C -1.489 173.110 174.900 -0.501 0.000 1.263 192 G CA -0.629 44.192 45.100 -0.465 0.000 0.964 192 G HN 0.133 nan 8.290 nan 0.000 0.479 193 Y N 1.454 121.583 120.300 -0.284 0.000 2.812 193 Y HA 0.257 4.817 4.550 0.016 0.000 0.354 193 Y C 1.790 177.191 175.900 -0.831 0.000 1.276 193 Y CA -0.665 57.133 58.100 -0.502 0.000 1.639 193 Y CB 0.184 38.332 38.460 -0.520 0.000 1.741 193 Y HN 0.582 nan 8.280 nan 0.000 0.479 194 S N -0.593 114.919 115.700 -0.313 0.000 2.579 194 S HA -0.370 4.111 4.470 0.018 0.000 0.302 194 S C 1.618 176.151 174.600 -0.112 0.000 1.351 194 S CA 2.063 60.136 58.200 -0.212 0.000 1.250 194 S CB -1.375 61.758 63.200 -0.112 0.000 1.528 194 S HN 0.751 nan 8.310 nan 0.000 0.789 195 F N 1.051 121.036 119.950 0.058 0.000 2.161 195 F HA -0.166 4.370 4.527 0.015 0.000 0.300 195 F C 2.469 178.287 175.800 0.030 0.000 1.089 195 F CA 1.004 59.030 58.000 0.043 0.000 1.282 195 F CB -0.878 38.146 39.000 0.039 0.000 1.010 195 F HN 0.384 nan 8.300 nan 0.000 0.485 196 T N -0.481 114.184 114.554 0.185 0.000 11.819 196 T HA -0.459 3.902 4.350 0.018 0.000 0.359 196 T C 0.689 175.451 174.700 0.104 0.000 1.503 196 T CA 2.228 64.394 62.100 0.110 0.000 2.035 196 T CB -1.379 67.528 68.868 0.066 0.000 2.410 196 T HN 0.315 nan 8.240 nan 0.000 0.441 197 T N 1.070 115.671 114.554 0.079 0.000 3.296 197 T HA 0.547 4.908 4.350 0.018 0.000 0.333 197 T C 0.295 175.031 174.700 0.061 0.000 1.280 197 T CA 0.514 62.656 62.100 0.069 0.000 1.558 197 T CB -0.173 68.727 68.868 0.053 0.000 0.929 197 T HN 0.934 nan 8.240 nan 0.000 0.596 198 T N 0.054 114.653 114.554 0.074 0.000 3.228 198 T HA 0.598 4.959 4.350 0.018 0.000 0.278 198 T C 0.586 175.322 174.700 0.061 0.000 1.014 198 T CA -0.015 62.122 62.100 0.062 0.000 0.904 198 T CB 0.457 69.362 68.868 0.061 0.000 1.110 198 T HN 0.559 nan 8.240 nan 0.000 0.541 199 A N 1.109 123.962 122.820 0.056 0.000 3.410 199 A HA 0.579 4.910 4.320 0.018 0.000 0.276 199 A C 0.180 177.783 177.584 0.032 0.000 0.995 199 A CA -0.647 51.419 52.037 0.049 0.000 0.934 199 A CB 0.193 19.214 19.000 0.035 0.000 1.191 199 A HN 0.297 nan 8.150 nan 0.000 0.511 200 E N 0.150 120.384 120.200 0.056 0.000 2.438 200 E HA 0.016 4.377 4.350 0.018 0.000 0.192 200 E C 1.563 178.088 176.600 -0.125 0.000 1.110 200 E CA -0.061 56.320 56.400 -0.031 0.000 0.893 200 E CB -0.228 29.517 29.700 0.075 0.000 0.990 200 E HN 0.670 nan 8.360 nan 0.000 0.490 201 R N 1.056 121.542 120.500 -0.023 0.000 2.105 201 R HA -0.186 4.165 4.340 0.018 0.000 0.239 201 R C 1.315 177.565 176.300 -0.083 0.000 1.135 201 R CA 1.180 57.266 56.100 -0.024 0.000 0.967 201 R CB 0.158 30.467 30.300 0.015 0.000 0.861 201 R HN 0.097 nan 8.270 nan 0.000 0.442 202 E N 0.536 120.686 120.200 -0.083 0.000 2.118 202 E HA -0.183 4.178 4.350 0.018 0.000 0.195 202 E C 1.895 178.411 176.600 -0.140 0.000 0.992 202 E CA 0.944 57.293 56.400 -0.086 0.000 0.804 202 E CB -0.098 29.569 29.700 -0.054 0.000 0.741 202 E HN 0.387 nan 8.360 nan 0.000 0.458 203 I N 0.498 120.917 120.570 -0.251 0.000 2.439 203 I HA -0.152 4.029 4.170 0.018 0.000 0.251 203 I C 2.412 178.275 176.117 -0.423 0.000 1.139 203 I CA 0.548 61.646 61.300 -0.337 0.000 1.438 203 I CB -1.450 36.222 38.000 -0.548 0.000 1.085 203 I HN -0.088 nan 8.210 nan 0.000 0.427 204 V N 1.393 121.047 119.914 -0.434 0.000 2.295 204 V HA -0.238 3.893 4.120 0.018 0.000 0.246 204 V C 2.784 178.795 176.094 -0.139 0.000 1.049 204 V CA 1.832 63.996 62.300 -0.227 0.000 1.024 204 V CB -0.891 30.906 31.823 -0.044 0.000 0.648 204 V HN 0.389 nan 8.190 nan 0.000 0.447 205 R N 0.256 120.695 120.500 -0.101 0.000 2.091 205 R HA -0.247 4.104 4.340 0.018 0.000 0.238 205 R C 2.108 178.366 176.300 -0.070 0.000 1.136 205 R CA 2.264 58.326 56.100 -0.064 0.000 0.959 205 R CB -0.685 29.584 30.300 -0.052 0.000 0.856 205 R HN 0.568 nan 8.270 nan 0.000 0.437 206 D N 0.349 120.705 120.400 -0.074 0.000 2.178 206 D HA -0.115 4.536 4.640 0.018 0.000 0.201 206 D C 1.984 178.284 176.300 0.000 0.000 0.980 206 D CA 1.069 55.063 54.000 -0.010 0.000 0.842 206 D CB -0.071 40.749 40.800 0.032 0.000 0.948 206 D HN 0.360 nan 8.370 nan 0.000 0.472 207 I N 0.330 120.783 120.570 -0.196 0.000 2.163 207 I HA -0.222 3.959 4.170 0.018 0.000 0.240 207 I C 2.568 178.617 176.117 -0.113 0.000 1.081 207 I CA 0.880 61.964 61.300 -0.361 0.000 1.353 207 I CB -0.468 37.196 38.000 -0.560 0.000 1.054 207 I HN -0.002 nan 8.210 nan 0.000 0.407 208 K N 1.400 121.760 120.400 -0.067 0.000 2.097 208 K HA -0.304 4.027 4.320 0.018 0.000 0.214 208 K C 1.855 178.423 176.600 -0.053 0.000 1.052 208 K CA 2.389 58.683 56.287 0.012 0.000 0.932 208 K CB -0.108 32.406 32.500 0.022 0.000 0.716 208 K HN 0.451 nan 8.250 nan 0.000 0.455 209 E N -0.109 120.035 120.200 -0.093 0.000 2.021 209 E HA -0.114 4.247 4.350 0.018 0.000 0.189 209 E C 2.141 178.710 176.600 -0.052 0.000 0.980 209 E CA 1.154 57.475 56.400 -0.131 0.000 0.803 209 E CB 0.042 29.677 29.700 -0.109 0.000 0.766 209 E HN 0.258 nan 8.360 nan 0.000 0.449 210 K N 0.042 120.447 120.400 0.008 0.000 2.217 210 K HA -0.047 4.284 4.320 0.018 0.000 0.202 210 K C 1.288 177.923 176.600 0.058 0.000 1.051 210 K CA 0.750 57.065 56.287 0.046 0.000 0.952 210 K CB 0.274 32.840 32.500 0.110 0.000 0.736 210 K HN -0.023 nan 8.250 nan 0.000 0.453 211 L N -0.835 120.425 121.223 0.063 0.000 2.920 211 L HA 0.160 4.511 4.340 0.018 0.000 0.257 211 L C -0.251 176.661 176.870 0.070 0.000 1.150 211 L CA 0.084 54.959 54.840 0.059 0.000 0.959 211 L CB 0.723 42.834 42.059 0.086 0.000 1.321 211 L HN 0.036 nan 8.230 nan 0.000 0.555 212 C N -0.393 118.990 119.300 0.137 0.000 2.335 212 C HA 0.699 5.170 4.460 0.018 0.000 0.363 212 C C 0.122 175.381 174.990 0.449 0.000 1.198 212 C CA -0.715 58.481 59.018 0.296 0.000 2.279 212 C CB 0.610 28.546 27.740 0.326 0.000 2.334 212 C HN 0.517 nan 8.230 nan 0.000 0.559 213 Y N -2.417 118.038 120.300 0.259 0.000 2.953 213 Y HA 0.744 5.304 4.550 0.017 0.000 0.321 213 Y C -1.578 174.461 175.900 0.233 0.000 1.514 213 Y CA -1.308 56.935 58.100 0.238 0.000 1.091 213 Y CB 0.688 39.247 38.460 0.164 0.000 1.700 213 Y HN 0.267 nan 8.280 nan 0.000 0.436 214 V N 1.829 121.741 119.914 -0.003 0.000 2.448 214 V HA 0.682 4.813 4.120 0.018 0.000 0.295 214 V C 0.124 175.976 176.094 -0.403 0.000 1.025 214 V CA -0.613 61.596 62.300 -0.152 0.000 0.859 214 V CB 1.030 32.865 31.823 0.020 0.000 0.988 214 V HN 0.912 nan 8.190 nan 0.000 0.431 215 A N 4.060 126.648 122.820 -0.386 0.000 2.537 215 A HA 0.252 4.583 4.320 0.018 0.000 0.260 215 A C 1.059 178.506 177.584 -0.228 0.000 1.082 215 A CA -0.042 51.792 52.037 -0.338 0.000 0.765 215 A CB -0.048 18.842 19.000 -0.182 0.000 1.019 215 A HN 0.986 nan 8.150 nan 0.000 0.507 216 L N 1.935 123.031 121.223 -0.213 0.000 2.131 216 L HA 0.019 4.370 4.340 0.018 0.000 0.210 216 L C 0.605 177.369 176.870 -0.176 0.000 1.092 216 L CA 2.004 56.736 54.840 -0.181 0.000 0.759 216 L CB -0.107 41.874 42.059 -0.130 0.000 0.903 216 L HN 0.782 nan 8.230 nan 0.000 0.435 217 D N -2.358 117.951 120.400 -0.152 0.000 2.964 217 D HA 0.022 4.673 4.640 0.018 0.000 0.234 217 D C 0.108 176.367 176.300 -0.069 0.000 1.223 217 D CA -0.508 53.431 54.000 -0.101 0.000 0.889 217 D CB 1.396 42.136 40.800 -0.100 0.000 1.609 217 D HN -0.019 nan 8.370 nan 0.000 0.523 218 F N 3.445 123.317 119.950 -0.129 0.000 2.187 218 F HA -0.021 4.518 4.527 0.019 0.000 0.295 218 F C 1.971 177.743 175.800 -0.047 0.000 1.091 218 F CA 1.275 59.240 58.000 -0.058 0.000 1.308 218 F CB 0.352 39.379 39.000 0.045 0.000 1.030 218 F HN 0.367 nan 8.300 nan 0.000 0.487 219 E N -0.006 120.157 120.200 -0.061 0.000 2.028 219 E HA -0.163 4.198 4.350 0.018 0.000 0.190 219 E C 2.159 178.651 176.600 -0.179 0.000 0.984 219 E CA 0.887 57.214 56.400 -0.121 0.000 0.800 219 E CB -0.596 29.106 29.700 0.002 0.000 0.758 219 E HN 0.418 nan 8.360 nan 0.000 0.448 220 Q N 0.594 120.303 119.800 -0.150 0.000 2.224 220 Q HA -0.096 4.255 4.340 0.018 0.000 0.203 220 Q C 1.879 177.744 176.000 -0.225 0.000 0.970 220 Q CA 0.743 56.454 55.803 -0.152 0.000 0.865 220 Q CB -0.002 28.669 28.738 -0.112 0.000 0.922 220 Q HN 0.337 nan 8.270 nan 0.000 0.445 221 E N -0.174 119.812 120.200 -0.357 0.000 2.208 221 E HA -0.109 4.252 4.350 0.018 0.000 0.193 221 E C 1.792 178.000 176.600 -0.654 0.000 0.988 221 E CA 0.425 56.471 56.400 -0.589 0.000 0.828 221 E CB 0.014 29.172 29.700 -0.903 0.000 0.763 221 E HN 0.219 nan 8.360 nan 0.000 0.478 222 M N 1.107 120.413 119.600 -0.490 0.000 2.064 222 M HA -0.077 4.414 4.480 0.018 0.000 0.260 222 M C 2.136 178.385 176.300 -0.085 0.000 1.073 222 M CA 1.905 57.083 55.300 -0.203 0.000 1.124 222 M CB -0.683 31.753 32.600 -0.273 0.000 1.326 222 M HN 0.005 nan 8.290 nan 0.000 0.410 223 A N -1.179 121.576 122.820 -0.108 0.000 1.908 223 A HA -0.170 4.161 4.320 0.018 0.000 0.218 223 A C 2.225 179.780 177.584 -0.048 0.000 1.181 223 A CA 2.421 54.423 52.037 -0.059 0.000 0.627 223 A CB -1.503 17.461 19.000 -0.061 0.000 0.818 223 A HN 0.605 nan 8.150 nan 0.000 0.445 224 T N 0.239 114.743 114.554 -0.083 0.000 2.746 224 T HA -0.040 4.321 4.350 0.018 0.000 0.267 224 T C 2.218 176.908 174.700 -0.016 0.000 1.039 224 T CA 1.627 63.690 62.100 -0.061 0.000 1.142 224 T CB -0.456 68.355 68.868 -0.094 0.000 0.866 224 T HN 0.617 nan 8.240 nan 0.000 0.444 225 A N 1.490 124.313 122.820 0.006 0.000 1.902 225 A HA 0.130 4.461 4.320 0.018 0.000 0.217 225 A C 2.633 180.274 177.584 0.095 0.000 1.181 225 A CA 1.813 53.928 52.037 0.129 0.000 0.623 225 A CB -1.096 18.111 19.000 0.345 0.000 0.818 225 A HN 0.511 nan 8.150 nan 0.000 0.443 226 A N -0.617 122.241 122.820 0.064 0.000 2.076 226 A HA -0.044 4.287 4.320 0.018 0.000 0.220 226 A C 2.183 179.783 177.584 0.027 0.000 1.160 226 A CA 1.791 53.852 52.037 0.041 0.000 0.653 226 A CB -0.666 18.348 19.000 0.023 0.000 0.801 226 A HN 0.424 nan 8.150 nan 0.000 0.455 227 S N -0.002 115.710 115.700 0.020 0.000 2.607 227 S HA 0.217 4.698 4.470 0.018 0.000 0.224 227 S C 0.486 175.100 174.600 0.024 0.000 0.969 227 S CA 0.604 58.813 58.200 0.015 0.000 0.927 227 S CB -0.525 62.677 63.200 0.004 0.000 0.772 227 S HN 0.698 nan 8.310 nan 0.000 0.533 228 S N -0.225 115.498 115.700 0.038 0.000 3.859 228 S HA -0.194 4.287 4.470 0.018 0.000 0.678 228 S C 0.999 175.623 174.600 0.040 0.000 1.658 228 S CA 0.138 58.364 58.200 0.044 0.000 1.761 228 S CB -1.225 61.995 63.200 0.034 0.000 0.350 228 S HN 0.500 nan 8.310 nan 0.000 1.312 229 S N -0.780 114.944 115.700 0.041 0.000 1.980 229 S HA -0.318 4.163 4.470 0.018 0.000 0.219 229 S C 1.568 176.186 174.600 0.030 0.000 1.055 229 S CA 2.097 60.317 58.200 0.033 0.000 1.668 229 S CB -1.462 61.753 63.200 0.024 0.000 2.236 229 S HN 1.183 nan 8.310 nan 0.000 0.569 230 S N -0.151 115.566 115.700 0.028 0.000 2.458 230 S HA 0.297 4.778 4.470 0.018 0.000 0.223 230 S C 1.482 176.094 174.600 0.020 0.000 1.019 230 S CA 0.942 59.154 58.200 0.019 0.000 0.937 230 S CB -0.049 63.160 63.200 0.015 0.000 0.788 230 S HN 0.487 nan 8.310 nan 0.000 0.511 231 L N 1.227 122.478 121.223 0.047 0.000 2.202 231 L HA 0.178 4.529 4.340 0.018 0.000 0.205 231 L C -0.135 176.778 176.870 0.071 0.000 1.083 231 L CA 0.478 55.361 54.840 0.071 0.000 0.790 231 L CB -0.112 42.039 42.059 0.154 0.000 0.942 231 L HN 0.118 nan 8.230 nan 0.000 0.452 232 E N 2.191 122.436 120.200 0.075 0.000 2.558 232 E HA -0.000 4.361 4.350 0.018 0.000 0.255 232 E C -0.556 176.075 176.600 0.051 0.000 0.968 232 E CA 0.600 57.043 56.400 0.071 0.000 0.939 232 E CB 0.358 30.098 29.700 0.067 0.000 0.921 232 E HN -0.005 nan 8.360 nan 0.000 0.477 233 K N 1.158 121.595 120.400 0.060 0.000 2.345 233 K HA 0.279 4.610 4.320 0.018 0.000 0.255 233 K C -0.901 175.750 176.600 0.085 0.000 0.934 233 K CA -0.503 55.818 56.287 0.057 0.000 0.801 233 K CB 1.521 34.049 32.500 0.048 0.000 1.137 233 K HN 0.249 nan 8.250 nan 0.000 0.424 234 S N 2.529 118.269 115.700 0.066 0.000 2.498 234 S HA 0.049 4.531 4.470 0.018 0.000 0.281 234 S C -0.600 174.067 174.600 0.111 0.000 1.265 234 S CA -0.240 57.998 58.200 0.063 0.000 1.071 234 S CB -0.003 63.208 63.200 0.018 0.000 0.894 234 S HN 0.439 nan 8.310 nan 0.000 0.491 235 Y N 2.668 122.947 120.300 -0.036 0.000 2.958 235 Y HA 0.256 4.818 4.550 0.021 0.000 0.336 235 Y C 0.600 176.468 175.900 -0.052 0.000 1.160 235 Y CA -0.656 57.424 58.100 -0.033 0.000 1.292 235 Y CB -0.064 38.390 38.460 -0.009 0.000 1.306 235 Y HN 0.710 nan 8.280 nan 0.000 0.547 236 E N 3.464 123.567 120.200 -0.160 0.000 2.392 236 E HA 0.291 4.652 4.350 0.018 0.000 0.259 236 E C -1.032 175.461 176.600 -0.178 0.000 1.108 236 E CA -0.285 56.036 56.400 -0.132 0.000 0.916 236 E CB 0.741 30.376 29.700 -0.108 0.000 0.989 236 E HN 0.594 nan 8.360 nan 0.000 0.432 237 L N 3.219 124.384 121.223 -0.097 0.000 2.334 237 L HA 0.377 4.728 4.340 0.018 0.000 0.276 237 L C -2.093 174.736 176.870 -0.067 0.000 1.014 237 L CA -2.327 52.467 54.840 -0.076 0.000 0.815 237 L CB 1.369 43.418 42.059 -0.016 0.000 1.268 237 L HN 0.401 nan 8.230 nan 0.000 0.428 238 P HA 0.092 nan 4.420 nan 0.000 0.238 238 P C -0.431 176.852 177.300 -0.029 0.000 1.714 238 P CA 0.616 63.688 63.100 -0.048 0.000 0.908 238 P CB 0.205 31.876 31.700 -0.050 0.000 1.893 239 D N -1.836 118.550 120.400 -0.023 0.000 1.952 239 D HA -0.033 4.618 4.640 0.018 0.000 0.047 239 D C 1.050 177.345 176.300 -0.008 0.000 1.444 239 D CA 0.463 54.457 54.000 -0.011 0.000 0.875 239 D CB -0.277 40.522 40.800 -0.002 0.000 3.060 239 D HN 0.124 nan 8.370 nan 0.000 0.193 240 G N 0.791 109.590 108.800 -0.003 0.000 2.606 240 G HA2 0.230 4.201 3.960 0.018 0.000 0.213 240 G HA3 0.230 4.201 3.960 0.018 0.000 0.213 240 G C 0.267 175.161 174.900 -0.009 0.000 2.020 240 G CA 0.273 45.373 45.100 0.001 0.000 0.814 240 G HN 0.272 nan 8.290 nan 0.000 0.685 241 Q N -0.244 119.545 119.800 -0.017 0.000 2.245 241 Q HA 0.491 4.842 4.340 0.018 0.000 0.256 241 Q C -0.844 175.121 176.000 -0.059 0.000 0.942 241 Q CA -0.563 55.219 55.803 -0.036 0.000 0.896 241 Q CB 2.071 30.781 28.738 -0.046 0.000 1.272 241 Q HN 0.113 nan 8.270 nan 0.000 0.442 242 V N 6.452 126.336 119.914 -0.050 0.000 2.153 242 V HA 0.114 4.245 4.120 0.018 0.000 0.250 242 V C 0.483 176.532 176.094 -0.074 0.000 1.334 242 V CA -0.155 62.115 62.300 -0.050 0.000 1.249 242 V CB -1.389 30.417 31.823 -0.027 0.000 1.371 242 V HN 0.609 nan 8.190 nan 0.000 0.498 243 I N 1.069 121.543 120.570 -0.161 0.000 2.754 243 I HA 0.407 4.589 4.170 0.018 0.000 0.285 243 I C 0.184 176.223 176.117 -0.130 0.000 1.166 243 I CA 0.462 61.538 61.300 -0.372 0.000 1.417 243 I CB 0.826 38.230 38.000 -0.992 0.000 1.382 243 I HN 0.344 nan 8.210 nan 0.000 0.588 244 T N 7.375 121.930 114.554 0.003 0.000 2.792 244 T HA 0.616 4.977 4.350 0.018 0.000 0.280 244 T C -0.033 174.786 174.700 0.199 0.000 0.990 244 T CA -0.515 61.653 62.100 0.112 0.000 0.960 244 T CB 1.454 70.397 68.868 0.125 0.000 0.939 244 T HN 0.581 nan 8.240 nan 0.000 0.439 245 I N 0.092 120.753 120.570 0.151 0.000 2.465 245 I HA 0.825 5.006 4.170 0.018 0.000 0.291 245 I C 0.300 176.481 176.117 0.106 0.000 1.014 245 I CA -0.838 60.547 61.300 0.143 0.000 1.093 245 I CB 1.174 39.242 38.000 0.114 0.000 1.267 245 I HN 0.726 nan 8.210 nan 0.000 0.431 246 G N 4.847 113.703 108.800 0.094 0.000 2.463 246 G HA2 -0.007 3.965 3.960 0.018 0.000 0.211 246 G HA3 -0.007 3.965 3.960 0.018 0.000 0.211 246 G C 0.828 175.781 174.900 0.089 0.000 1.881 246 G CA 0.056 45.219 45.100 0.105 0.000 0.722 246 G HN 0.681 nan 8.290 nan 0.000 0.709 247 N N 0.552 119.254 118.700 0.003 0.000 2.223 247 N HA -0.122 4.629 4.740 0.018 0.000 0.185 247 N C 2.078 177.288 175.510 -0.501 0.000 1.016 247 N CA 1.281 54.204 53.050 -0.211 0.000 0.863 247 N CB 0.062 38.472 38.487 -0.127 0.000 0.983 247 N HN 0.172 nan 8.380 nan 0.000 0.429 248 E N 0.848 120.931 120.200 -0.195 0.000 2.136 248 E HA -0.227 4.134 4.350 0.018 0.000 0.208 248 E C 1.967 178.524 176.600 -0.071 0.000 1.035 248 E CA 1.438 57.767 56.400 -0.119 0.000 0.838 248 E CB -0.280 29.405 29.700 -0.024 0.000 0.748 248 E HN 0.418 nan 8.360 nan 0.000 0.459 249 R N -0.667 119.859 120.500 0.044 0.000 2.152 249 R HA -0.101 4.250 4.340 0.018 0.000 0.232 249 R C 2.249 178.806 176.300 0.429 0.000 1.117 249 R CA 1.543 57.811 56.100 0.279 0.000 0.981 249 R CB -0.331 30.194 30.300 0.375 0.000 0.870 249 R HN 0.423 nan 8.270 nan 0.000 0.451 250 F N -1.261 118.852 119.950 0.272 0.000 2.602 250 F HA 0.341 4.881 4.527 0.021 0.000 0.284 250 F C 2.046 177.941 175.800 0.159 0.000 1.111 250 F CA -0.620 57.442 58.000 0.104 0.000 1.405 250 F CB -0.328 38.639 39.000 -0.055 0.000 1.121 250 F HN -0.343 nan 8.300 nan 0.000 0.603 251 R N 1.239 121.574 120.500 -0.275 0.000 2.115 251 R HA -0.246 4.106 4.340 0.018 0.000 0.239 251 R C 2.389 178.729 176.300 0.067 0.000 1.133 251 R CA 2.665 58.770 56.100 0.007 0.000 0.935 251 R CB -1.294 28.985 30.300 -0.036 0.000 0.853 251 R HN 0.665 nan 8.270 nan 0.000 0.433 252 C N -1.058 118.271 119.300 0.047 0.000 2.440 252 C HA 0.086 4.557 4.460 0.018 0.000 0.278 252 C C -0.568 174.397 174.990 -0.041 0.000 1.295 252 C CA 0.015 59.087 59.018 0.089 0.000 1.738 252 C CB -1.465 26.319 27.740 0.074 0.000 1.987 252 C HN 0.234 nan 8.230 nan 0.000 0.492 253 P HA -0.098 nan 4.420 nan 0.000 0.220 253 P C 1.553 178.723 177.300 -0.217 0.000 1.148 253 P CA 1.791 64.702 63.100 -0.314 0.000 0.803 253 P CB -0.206 31.350 31.700 -0.241 0.000 0.782 254 E N 0.227 120.298 120.200 -0.215 0.000 2.265 254 E HA -0.142 4.219 4.350 0.018 0.000 0.196 254 E C 1.808 178.053 176.600 -0.591 0.000 0.996 254 E CA 1.134 57.308 56.400 -0.376 0.000 0.832 254 E CB -1.064 28.179 29.700 -0.762 0.000 0.756 254 E HN 0.078 nan 8.360 nan 0.000 0.491 255 A N 0.044 122.531 122.820 -0.555 0.000 2.121 255 A HA -0.087 4.244 4.320 0.018 0.000 0.218 255 A C 2.063 179.424 177.584 -0.371 0.000 1.154 255 A CA 0.873 52.647 52.037 -0.439 0.000 0.679 255 A CB -0.526 18.259 19.000 -0.358 0.000 0.795 255 A HN 0.347 nan 8.150 nan 0.000 0.458 256 L N -2.209 118.732 121.223 -0.470 0.000 2.083 256 L HA -0.151 4.200 4.340 0.018 0.000 0.209 256 L C 2.242 178.687 176.870 -0.708 0.000 1.083 256 L CA 1.364 55.819 54.840 -0.642 0.000 0.752 256 L CB -0.442 41.066 42.059 -0.918 0.000 0.899 256 L HN 0.472 nan 8.230 nan 0.000 0.433 257 F N -1.189 118.663 119.950 -0.164 0.000 2.374 257 F HA 0.079 4.620 4.527 0.023 0.000 0.291 257 F C 1.126 176.889 175.800 -0.061 0.000 1.084 257 F CA 0.086 58.056 58.000 -0.051 0.000 1.413 257 F CB 0.212 39.175 39.000 -0.062 0.000 1.099 257 F HN -0.063 nan 8.300 nan 0.000 0.534 258 Q N 0.871 120.651 119.800 -0.033 0.000 2.456 258 Q HA 0.218 4.569 4.340 0.018 0.000 0.252 258 Q C -2.153 173.847 176.000 -0.001 0.000 1.042 258 Q CA -1.749 54.057 55.803 0.006 0.000 0.766 258 Q CB 1.580 30.366 28.738 0.081 0.000 1.196 258 Q HN -0.030 nan 8.270 nan 0.000 0.504 259 P HA -0.104 nan 4.420 nan 0.000 0.239 259 P C 1.225 178.512 177.300 -0.023 0.000 1.184 259 P CA 0.620 63.683 63.100 -0.062 0.000 0.760 259 P CB 0.364 32.013 31.700 -0.085 0.000 0.884 260 S N -0.791 114.933 115.700 0.041 0.000 2.380 260 S HA -0.229 4.253 4.470 0.018 0.000 0.229 260 S C 1.574 176.165 174.600 -0.015 0.000 1.043 260 S CA 1.454 59.669 58.200 0.026 0.000 1.038 260 S CB -0.887 62.347 63.200 0.058 0.000 0.872 260 S HN 0.014 nan 8.310 nan 0.000 0.456 261 F N 0.653 120.475 119.950 -0.215 0.000 2.216 261 F HA 0.177 4.713 4.527 0.014 0.000 0.300 261 F C 1.862 177.338 175.800 -0.541 0.000 1.085 261 F CA 0.798 58.617 58.000 -0.302 0.000 1.326 261 F CB -0.142 38.646 39.000 -0.353 0.000 1.027 261 F HN 0.211 nan 8.300 nan 0.000 0.497 262 L N -1.681 119.346 121.223 -0.327 0.000 2.766 262 L HA 0.307 4.658 4.340 0.018 0.000 0.242 262 L C 1.790 178.572 176.870 -0.147 0.000 1.136 262 L CA 0.545 55.179 54.840 -0.343 0.000 0.933 262 L CB 0.102 41.942 42.059 -0.364 0.000 1.241 262 L HN 0.304 nan 8.230 nan 0.000 0.522 263 G N 1.180 109.918 108.800 -0.104 0.000 2.435 263 G HA2 -0.401 3.570 3.960 0.018 0.000 0.245 263 G HA3 -0.401 3.570 3.960 0.018 0.000 0.245 263 G C 0.654 175.519 174.900 -0.058 0.000 1.073 263 G CA 0.482 45.544 45.100 -0.065 0.000 0.638 263 G HN 0.416 nan 8.290 nan 0.000 0.521 264 M N 0.878 120.436 119.600 -0.071 0.000 2.255 264 M HA 0.404 4.895 4.480 0.018 0.000 0.356 264 M C 0.248 176.513 176.300 -0.058 0.000 1.338 264 M CA 0.696 55.958 55.300 -0.064 0.000 0.962 264 M CB 0.275 32.829 32.600 -0.077 0.000 1.877 264 M HN 0.298 nan 8.290 nan 0.000 0.463 265 E N 2.787 122.960 120.200 -0.046 0.000 2.292 265 E HA 0.213 4.574 4.350 0.018 0.000 0.265 265 E C -1.195 175.373 176.600 -0.053 0.000 1.093 265 E CA -0.014 56.361 56.400 -0.042 0.000 0.922 265 E CB 0.557 30.239 29.700 -0.030 0.000 1.001 265 E HN 0.787 nan 8.360 nan 0.000 0.444 266 S N 2.843 118.507 115.700 -0.060 0.000 2.537 266 S HA 0.248 4.729 4.470 0.018 0.000 0.271 266 S C -0.773 173.781 174.600 -0.077 0.000 1.148 266 S CA -0.938 57.217 58.200 -0.075 0.000 0.868 266 S CB 1.059 64.195 63.200 -0.106 0.000 1.115 266 S HN 0.635 nan 8.310 nan 0.000 0.461 267 C N 1.809 121.057 119.300 -0.086 0.000 2.649 267 C HA 0.645 5.116 4.460 0.018 0.000 0.377 267 C C 1.745 176.611 174.990 -0.208 0.000 1.321 267 C CA -0.473 58.475 59.018 -0.116 0.000 2.368 267 C CB -0.688 26.994 27.740 -0.097 0.000 2.597 267 C HN 1.023 nan 8.230 nan 0.000 0.678 268 G N 0.326 108.905 108.800 -0.369 0.000 2.594 268 G HA2 0.350 4.321 3.960 0.018 0.000 0.243 268 G HA3 0.350 4.321 3.960 0.018 0.000 0.243 268 G C 0.717 175.300 174.900 -0.529 0.000 1.229 268 G CA -0.369 44.403 45.100 -0.546 0.000 0.843 268 G HN 0.686 nan 8.290 nan 0.000 0.578 269 I N 1.041 121.396 120.570 -0.358 0.000 2.399 269 I HA -0.223 3.958 4.170 0.018 0.000 0.254 269 I C 2.730 178.803 176.117 -0.074 0.000 1.146 269 I CA 1.571 62.735 61.300 -0.227 0.000 1.412 269 I CB -0.318 37.489 38.000 -0.322 0.000 1.076 269 I HN 0.736 nan 8.210 nan 0.000 0.432 270 H N -0.194 118.922 119.070 0.078 0.000 2.353 270 H HA -0.119 4.448 4.556 0.019 0.000 0.300 270 H C 1.671 177.069 175.328 0.115 0.000 1.090 270 H CA 1.723 57.847 56.048 0.126 0.000 1.327 270 H CB -0.799 29.049 29.762 0.143 0.000 1.383 270 H HN 0.447 nan 8.280 nan 0.000 0.508 271 E N 0.516 120.553 120.200 -0.272 0.000 2.216 271 E HA -0.047 4.314 4.350 0.018 0.000 0.192 271 E C 2.149 178.778 176.600 0.049 0.000 0.988 271 E CA 0.999 57.364 56.400 -0.058 0.000 0.834 271 E CB 0.095 29.698 29.700 -0.163 0.000 0.772 271 E HN 0.494 nan 8.360 nan 0.000 0.479 272 T N 0.878 115.411 114.554 -0.035 0.000 2.665 272 T HA -0.207 4.154 4.350 0.018 0.000 0.268 272 T C 2.018 176.750 174.700 0.053 0.000 1.035 272 T CA 1.913 64.012 62.100 -0.003 0.000 1.151 272 T CB -0.592 68.245 68.868 -0.052 0.000 0.862 272 T HN 0.201 nan 8.240 nan 0.000 0.438 273 T N 1.705 116.310 114.554 0.085 0.000 2.652 273 T HA -0.091 4.270 4.350 0.018 0.000 0.267 273 T C 1.568 176.363 174.700 0.158 0.000 1.039 273 T CA 1.259 63.427 62.100 0.113 0.000 1.153 273 T CB -0.673 68.292 68.868 0.161 0.000 0.863 273 T HN 0.331 nan 8.240 nan 0.000 0.428 274 F N 2.255 122.252 119.950 0.079 0.000 2.161 274 F HA -0.047 4.491 4.527 0.017 0.000 0.300 274 F C 1.940 177.766 175.800 0.043 0.000 1.089 274 F CA 1.113 59.177 58.000 0.107 0.000 1.282 274 F CB -0.378 38.706 39.000 0.140 0.000 1.010 274 F HN 0.140 nan 8.300 nan 0.000 0.485 275 N N -0.496 118.316 118.700 0.187 0.000 2.434 275 N HA -0.031 4.721 4.740 0.018 0.000 0.196 275 N C 1.144 176.650 175.510 -0.006 0.000 1.183 275 N CA 0.455 53.548 53.050 0.072 0.000 0.849 275 N CB 0.165 38.710 38.487 0.097 0.000 0.992 275 N HN 0.243 nan 8.380 nan 0.000 0.460 276 S N 0.306 115.984 115.700 -0.037 0.000 2.460 276 S HA 0.159 4.640 4.470 0.018 0.000 0.226 276 S C 1.921 176.437 174.600 -0.141 0.000 1.057 276 S CA -0.063 58.083 58.200 -0.089 0.000 0.948 276 S CB 0.367 63.521 63.200 -0.076 0.000 0.822 276 S HN 0.198 nan 8.310 nan 0.000 0.512 277 I N 2.038 122.502 120.570 -0.177 0.000 2.090 277 I HA -0.183 3.998 4.170 0.018 0.000 0.236 277 I C 2.301 178.275 176.117 -0.239 0.000 1.064 277 I CA 1.134 62.280 61.300 -0.257 0.000 1.324 277 I CB -0.292 37.461 38.000 -0.412 0.000 1.044 277 I HN 0.250 nan 8.210 nan 0.000 0.399 278 M N 0.389 119.801 119.600 -0.313 0.000 2.279 278 M HA -0.151 4.340 4.480 0.018 0.000 0.264 278 M C 1.943 178.169 176.300 -0.123 0.000 1.062 278 M CA 1.478 56.616 55.300 -0.271 0.000 1.099 278 M CB -1.060 31.279 32.600 -0.435 0.000 1.394 278 M HN 0.201 nan 8.290 nan 0.000 0.426 279 K N -0.842 119.507 120.400 -0.085 0.000 2.515 279 K HA -0.010 4.321 4.320 0.018 0.000 0.196 279 K C 0.671 177.330 176.600 0.098 0.000 1.038 279 K CA 0.194 56.489 56.287 0.014 0.000 0.967 279 K CB 0.088 32.598 32.500 0.017 0.000 0.780 279 K HN 0.323 nan 8.250 nan 0.000 0.483 280 C N -0.243 119.060 119.300 0.005 0.000 3.157 280 C HA 0.185 4.656 4.460 0.018 0.000 0.368 280 C C 0.015 174.995 174.990 -0.015 0.000 1.623 280 C CA -1.367 57.674 59.018 0.038 0.000 1.530 280 C CB 1.338 29.051 27.740 -0.044 0.000 2.152 280 C HN 0.442 nan 8.230 nan 0.000 0.456 281 D N 0.642 121.025 120.400 -0.028 0.000 2.973 281 D HA -0.094 4.557 4.640 0.018 0.000 0.214 281 D C 0.970 177.245 176.300 -0.042 0.000 1.079 281 D CA 1.003 54.971 54.000 -0.054 0.000 0.797 281 D CB 0.805 41.545 40.800 -0.099 0.000 1.168 281 D HN 0.590 nan 8.370 nan 0.000 0.515 282 V N 1.427 121.323 119.914 -0.029 0.000 3.085 282 V HA 0.005 4.137 4.120 0.018 0.000 0.245 282 V C 1.643 177.742 176.094 0.007 0.000 1.114 282 V CA 1.219 63.511 62.300 -0.014 0.000 1.108 282 V CB 0.051 31.870 31.823 -0.007 0.000 0.798 282 V HN 0.443 nan 8.190 nan 0.000 0.471 283 D N 0.966 121.372 120.400 0.011 0.000 2.350 283 D HA -0.025 4.627 4.640 0.018 0.000 0.216 283 D C 1.648 177.980 176.300 0.054 0.000 0.968 283 D CA 1.577 55.597 54.000 0.033 0.000 0.894 283 D CB -0.219 40.602 40.800 0.035 0.000 0.909 283 D HN 0.802 nan 8.370 nan 0.000 0.520 284 I N -3.667 116.932 120.570 0.050 0.000 3.956 284 I HA 0.231 4.412 4.170 0.018 0.000 0.333 284 I C 1.662 177.789 176.117 0.016 0.000 1.302 284 I CA -0.343 60.993 61.300 0.060 0.000 1.122 284 I CB 0.152 38.221 38.000 0.115 0.000 1.013 284 I HN -0.218 nan 8.210 nan 0.000 0.405 285 R N 2.348 122.851 120.500 0.005 0.000 2.080 285 R HA -0.157 4.194 4.340 0.018 0.000 0.236 285 R C 2.264 178.605 176.300 0.069 0.000 1.137 285 R CA 2.000 58.081 56.100 -0.031 0.000 0.943 285 R CB -0.375 29.935 30.300 0.017 0.000 0.846 285 R HN 0.414 nan 8.270 nan 0.000 0.431 286 K N 0.726 121.247 120.400 0.202 0.000 2.365 286 K HA -0.127 4.204 4.320 0.018 0.000 0.199 286 K C 0.738 177.416 176.600 0.130 0.000 1.045 286 K CA 1.382 57.819 56.287 0.249 0.000 0.962 286 K CB 0.155 32.771 32.500 0.193 0.000 0.759 286 K HN 0.026 nan 8.250 nan 0.000 0.469 287 D N 1.093 121.536 120.400 0.071 0.000 2.312 287 D HA -0.069 4.583 4.640 0.018 0.000 0.211 287 D C 1.799 178.106 176.300 0.010 0.000 0.964 287 D CA 0.656 54.681 54.000 0.043 0.000 0.877 287 D CB 0.167 40.990 40.800 0.038 0.000 0.924 287 D HN 0.278 nan 8.370 nan 0.000 0.515 288 L N -0.715 120.485 121.223 -0.039 0.000 2.034 288 L HA -0.123 4.228 4.340 0.018 0.000 0.203 288 L C 2.146 178.963 176.870 -0.088 0.000 1.074 288 L CA 0.724 55.494 54.840 -0.118 0.000 0.748 288 L CB -0.685 41.219 42.059 -0.258 0.000 0.905 288 L HN -0.012 nan 8.230 nan 0.000 0.439 289 Y N 0.395 120.716 120.300 0.035 0.000 2.384 289 Y HA -0.165 4.395 4.550 0.018 0.000 0.289 289 Y C 2.255 178.178 175.900 0.039 0.000 1.152 289 Y CA 0.907 59.035 58.100 0.046 0.000 1.258 289 Y CB -0.565 37.928 38.460 0.056 0.000 0.979 289 Y HN 0.170 nan 8.280 nan 0.000 0.549 290 A N -1.141 121.779 122.820 0.167 0.000 2.430 290 A HA 0.210 4.541 4.320 0.018 0.000 0.243 290 A C 0.673 178.293 177.584 0.060 0.000 1.254 290 A CA -0.145 51.954 52.037 0.103 0.000 0.914 290 A CB -0.033 19.018 19.000 0.085 0.000 0.998 290 A HN 0.243 nan 8.150 nan 0.000 0.515 291 N N 0.750 119.476 118.700 0.042 0.000 2.642 291 N HA 0.101 4.852 4.740 0.018 0.000 0.308 291 N C -1.079 174.437 175.510 0.011 0.000 1.914 291 N CA 0.076 53.137 53.050 0.017 0.000 0.893 291 N CB 1.068 39.551 38.487 -0.006 0.000 1.322 291 N HN 0.050 nan 8.380 nan 0.000 0.490 292 T N 0.879 115.456 114.554 0.039 0.000 2.728 292 T HA 0.369 4.730 4.350 0.018 0.000 0.296 292 T C 0.336 175.061 174.700 0.042 0.000 0.940 292 T CA -0.098 62.028 62.100 0.043 0.000 1.013 292 T CB 1.375 70.300 68.868 0.094 0.000 0.912 292 T HN -0.148 nan 8.240 nan 0.000 0.484 293 V N 4.697 124.626 119.914 0.025 0.000 2.823 293 V HA 0.538 4.669 4.120 0.018 0.000 0.312 293 V C -0.649 175.461 176.094 0.027 0.000 1.072 293 V CA -1.034 61.279 62.300 0.022 0.000 0.937 293 V CB 2.081 33.905 31.823 0.001 0.000 1.013 293 V HN 0.578 nan 8.190 nan 0.000 0.430 294 L N 3.029 124.272 121.223 0.033 0.000 2.334 294 L HA 0.803 5.154 4.340 0.018 0.000 0.275 294 L C 0.137 177.025 176.870 0.030 0.000 1.036 294 L CA 0.261 55.123 54.840 0.036 0.000 0.807 294 L CB 2.086 44.174 42.059 0.048 0.000 1.231 294 L HN 0.876 nan 8.230 nan 0.000 0.438 295 S N 0.361 116.079 115.700 0.030 0.000 2.619 295 S HA 0.949 5.430 4.470 0.018 0.000 0.280 295 S C -0.337 174.277 174.600 0.023 0.000 1.150 295 S CA -0.305 57.911 58.200 0.027 0.000 0.978 295 S CB 1.582 64.800 63.200 0.030 0.000 1.041 295 S HN 1.286 nan 8.310 nan 0.000 0.485 296 G N 1.145 109.947 108.800 0.004 0.000 2.479 296 G HA2 0.351 4.322 3.960 0.018 0.000 0.686 296 G HA3 0.351 4.322 3.960 0.018 0.000 0.686 296 G C 0.547 175.428 174.900 -0.032 0.000 1.295 296 G CA -0.136 44.957 45.100 -0.011 0.000 0.922 296 G HN 1.448 nan 8.290 nan 0.000 0.582 297 G N -1.307 107.464 108.800 -0.049 0.000 2.418 297 G HA2 0.110 4.081 3.960 0.018 0.000 0.217 297 G HA3 0.110 4.081 3.960 0.018 0.000 0.217 297 G C 1.617 176.491 174.900 -0.044 0.000 1.158 297 G CA 2.326 47.381 45.100 -0.075 0.000 0.771 297 G HN 1.304 nan 8.290 nan 0.000 0.545 298 T N 0.782 115.352 114.554 0.027 0.000 3.148 298 T HA 0.019 4.380 4.350 0.018 0.000 0.253 298 T C 2.578 177.406 174.700 0.215 0.000 1.134 298 T CA 1.374 63.572 62.100 0.165 0.000 1.051 298 T CB -0.123 68.837 68.868 0.153 0.000 0.959 298 T HN 0.553 nan 8.240 nan 0.000 0.525 299 T N 0.105 114.723 114.554 0.106 0.000 2.985 299 T HA 0.085 4.446 4.350 0.018 0.000 0.266 299 T C 1.749 176.531 174.700 0.138 0.000 1.076 299 T CA 0.432 62.601 62.100 0.116 0.000 1.135 299 T CB -0.446 68.459 68.868 0.063 0.000 0.890 299 T HN 0.293 nan 8.240 nan 0.000 0.480 300 M N 0.561 120.196 119.600 0.058 0.000 2.722 300 M HA 0.179 4.670 4.480 0.018 0.000 0.238 300 M C -0.529 175.780 176.300 0.014 0.000 1.098 300 M CA 0.076 55.377 55.300 0.001 0.000 1.062 300 M CB -0.611 31.940 32.600 -0.080 0.000 1.573 300 M HN 0.243 nan 8.290 nan 0.000 0.531 301 Y N 1.603 121.929 120.300 0.044 0.000 2.650 301 Y HA 0.042 4.599 4.550 0.011 0.000 0.331 301 Y C -1.815 174.141 175.900 0.094 0.000 1.165 301 Y CA -1.828 56.318 58.100 0.076 0.000 1.473 301 Y CB -0.367 38.144 38.460 0.085 0.000 1.224 301 Y HN 0.041 nan 8.280 nan 0.000 0.533 302 P HA 0.129 nan 4.420 nan 0.000 0.266 302 P C 0.612 178.043 177.300 0.218 0.000 1.419 302 P CA 0.861 64.080 63.100 0.198 0.000 1.112 302 P CB 0.150 31.959 31.700 0.182 0.000 1.438 303 G N 2.638 111.533 108.800 0.158 0.000 2.902 303 G HA2 -0.193 3.778 3.960 0.018 0.000 0.215 303 G HA3 -0.193 3.778 3.960 0.018 0.000 0.215 303 G C 0.823 175.769 174.900 0.077 0.000 0.976 303 G CA -0.008 45.151 45.100 0.099 0.000 0.794 303 G HN 0.491 nan 8.290 nan 0.000 0.557 304 I N 1.340 121.992 120.570 0.136 0.000 2.248 304 I HA -0.046 4.135 4.170 0.018 0.000 0.248 304 I C 2.818 179.012 176.117 0.128 0.000 1.107 304 I CA 2.379 63.782 61.300 0.173 0.000 1.373 304 I CB -0.041 38.087 38.000 0.214 0.000 1.055 304 I HN 0.322 nan 8.210 nan 0.000 0.418 305 A N 0.475 123.352 122.820 0.094 0.000 1.845 305 A HA -0.290 4.041 4.320 0.018 0.000 0.215 305 A C 1.863 179.468 177.584 0.035 0.000 1.195 305 A CA 2.320 54.400 52.037 0.071 0.000 0.616 305 A CB -1.086 17.951 19.000 0.061 0.000 0.832 305 A HN 0.484 nan 8.150 nan 0.000 0.443 306 D N -1.074 119.334 120.400 0.013 0.000 2.149 306 D HA -0.189 4.462 4.640 0.018 0.000 0.194 306 D C 2.102 178.362 176.300 -0.067 0.000 1.001 306 D CA 1.734 55.722 54.000 -0.021 0.000 0.849 306 D CB -0.156 40.630 40.800 -0.023 0.000 0.939 306 D HN 0.363 nan 8.370 nan 0.000 0.449 307 R N -0.180 120.262 120.500 -0.096 0.000 2.092 307 R HA -0.042 4.309 4.340 0.018 0.000 0.231 307 R C 1.892 178.076 176.300 -0.194 0.000 1.119 307 R CA 1.056 57.017 56.100 -0.231 0.000 0.970 307 R CB -0.389 29.690 30.300 -0.367 0.000 0.864 307 R HN 0.160 nan 8.270 nan 0.000 0.440 308 M N 0.135 119.724 119.600 -0.018 0.000 2.123 308 M HA -0.070 4.422 4.480 0.018 0.000 0.263 308 M C 2.086 178.409 176.300 0.038 0.000 1.069 308 M CA 1.719 57.074 55.300 0.091 0.000 1.133 308 M CB -0.460 32.239 32.600 0.165 0.000 1.356 308 M HN 0.197 nan 8.290 nan 0.000 0.415 309 Q N 0.357 120.168 119.800 0.019 0.000 2.096 309 Q HA -0.266 4.085 4.340 0.018 0.000 0.204 309 Q C 2.124 178.105 176.000 -0.031 0.000 0.982 309 Q CA 1.999 57.808 55.803 0.011 0.000 0.850 309 Q CB -0.345 28.398 28.738 0.008 0.000 0.901 309 Q HN 0.619 nan 8.270 nan 0.000 0.422 310 K N 0.130 120.489 120.400 -0.069 0.000 2.002 310 K HA -0.155 4.176 4.320 0.018 0.000 0.209 310 K C 1.686 178.203 176.600 -0.139 0.000 1.048 310 K CA 1.316 57.539 56.287 -0.106 0.000 0.930 310 K CB 0.022 32.441 32.500 -0.135 0.000 0.714 310 K HN 0.128 nan 8.250 nan 0.000 0.438 311 E N 0.625 120.717 120.200 -0.181 0.000 2.268 311 E HA -0.109 4.252 4.350 0.018 0.000 0.195 311 E C 2.053 178.543 176.600 -0.183 0.000 0.995 311 E CA 0.764 56.990 56.400 -0.290 0.000 0.836 311 E CB 0.008 29.458 29.700 -0.415 0.000 0.763 311 E HN 0.478 nan 8.360 nan 0.000 0.491 312 I N 0.503 121.054 120.570 -0.032 0.000 2.480 312 I HA -0.148 4.033 4.170 0.018 0.000 0.251 312 I C 2.195 178.275 176.117 -0.061 0.000 1.124 312 I CA 0.806 62.124 61.300 0.030 0.000 1.444 312 I CB -0.388 37.691 38.000 0.132 0.000 1.098 312 I HN -0.033 nan 8.210 nan 0.000 0.428 313 T N 1.309 115.815 114.554 -0.080 0.000 2.778 313 T HA -0.213 4.148 4.350 0.018 0.000 0.269 313 T C 1.984 176.622 174.700 -0.104 0.000 1.050 313 T CA 1.497 63.539 62.100 -0.097 0.000 1.137 313 T CB -0.291 68.529 68.868 -0.080 0.000 0.860 313 T HN 0.493 nan 8.240 nan 0.000 0.468 314 A N 0.197 122.943 122.820 -0.123 0.000 2.125 314 A HA 0.066 4.397 4.320 0.018 0.000 0.219 314 A C 2.038 179.543 177.584 -0.133 0.000 1.156 314 A CA 1.122 53.083 52.037 -0.127 0.000 0.671 314 A CB -0.426 18.475 19.000 -0.164 0.000 0.794 314 A HN 0.541 nan 8.150 nan 0.000 0.459 315 L N -2.250 118.880 121.223 -0.156 0.000 2.588 315 L HA 0.351 4.702 4.340 0.018 0.000 0.194 315 L C 1.457 178.239 176.870 -0.146 0.000 1.070 315 L CA 0.283 54.973 54.840 -0.250 0.000 0.852 315 L CB -0.597 41.188 42.059 -0.457 0.000 1.199 315 L HN 0.226 nan 8.230 nan 0.000 0.486 316 A N 0.661 123.439 122.820 -0.070 0.000 2.366 316 A HA 0.414 4.745 4.320 0.018 0.000 0.249 316 A C -2.195 175.372 177.584 -0.030 0.000 1.084 316 A CA -0.893 51.156 52.037 0.018 0.000 0.794 316 A CB -0.761 17.989 19.000 -0.417 0.000 1.034 316 A HN -0.001 nan 8.150 nan 0.000 0.491 317 P HA -0.014 nan 4.420 nan 0.000 0.264 317 P C 0.996 178.266 177.300 -0.049 0.000 1.179 317 P CA 0.805 63.906 63.100 0.001 0.000 0.763 317 P CB 0.560 32.279 31.700 0.033 0.000 0.806 318 S N 0.891 116.573 115.700 -0.030 0.000 2.387 318 S HA -0.173 4.308 4.470 0.018 0.000 0.230 318 S C 1.124 175.703 174.600 -0.035 0.000 1.035 318 S CA 1.773 59.951 58.200 -0.036 0.000 1.014 318 S CB -1.464 61.724 63.200 -0.021 0.000 0.836 318 S HN 0.620 nan 8.310 nan 0.000 0.466 319 T N 0.683 115.226 114.554 -0.019 0.000 3.467 319 T HA 0.539 4.900 4.350 0.018 0.000 0.232 319 T C -0.067 174.636 174.700 0.004 0.000 0.876 319 T CA -0.342 61.756 62.100 -0.003 0.000 0.939 319 T CB -0.738 68.135 68.868 0.010 0.000 1.165 319 T HN 0.173 nan 8.240 nan 0.000 0.615 320 M N 2.426 122.014 119.600 -0.020 0.000 2.277 320 M HA 0.317 4.808 4.480 0.018 0.000 0.282 320 M C -0.678 175.618 176.300 -0.007 0.000 1.074 320 M CA -1.162 54.137 55.300 -0.002 0.000 0.954 320 M CB 2.720 35.266 32.600 -0.090 0.000 1.672 320 M HN 0.344 nan 8.290 nan 0.000 0.471 321 K N 3.074 123.498 120.400 0.040 0.000 2.292 321 K HA 0.445 4.776 4.320 0.018 0.000 0.290 321 K C -0.425 176.212 176.600 0.062 0.000 1.083 321 K CA -0.494 55.814 56.287 0.035 0.000 0.918 321 K CB 0.539 33.061 32.500 0.037 0.000 1.089 321 K HN 0.510 nan 8.250 nan 0.000 0.473 322 I N 3.392 123.980 120.570 0.029 0.000 2.505 322 I HA 0.051 4.232 4.170 0.018 0.000 0.287 322 I C 0.156 176.311 176.117 0.062 0.000 1.104 322 I CA 0.366 61.703 61.300 0.061 0.000 1.387 322 I CB -0.152 37.858 38.000 0.016 0.000 1.404 322 I HN 0.780 nan 8.210 nan 0.000 0.528 323 K N 7.315 127.766 120.400 0.085 0.000 2.701 323 K HA 0.340 4.671 4.320 0.018 0.000 0.212 323 K C -0.909 175.730 176.600 0.065 0.000 1.035 323 K CA -0.570 55.755 56.287 0.063 0.000 1.048 323 K CB 0.858 33.393 32.500 0.058 0.000 1.234 323 K HN 0.349 nan 8.250 nan 0.000 0.540 324 I N 5.678 126.285 120.570 0.062 0.000 2.389 324 I HA 0.108 4.289 4.170 0.018 0.000 0.295 324 I C 0.347 176.495 176.117 0.052 0.000 1.117 324 I CA -0.238 61.101 61.300 0.065 0.000 1.317 324 I CB -0.163 37.879 38.000 0.071 0.000 1.431 324 I HN 0.457 nan 8.210 nan 0.000 0.521 325 I N 5.899 126.498 120.570 0.047 0.000 2.329 325 I HA 0.226 4.407 4.170 0.018 0.000 0.295 325 I C 0.700 176.839 176.117 0.038 0.000 1.109 325 I CA 0.047 61.370 61.300 0.037 0.000 1.297 325 I CB 0.504 38.521 38.000 0.029 0.000 1.433 325 I HN 0.600 nan 8.210 nan 0.000 0.509 326 A N 9.395 132.238 122.820 0.039 0.000 2.258 326 A HA 0.711 5.042 4.320 0.018 0.000 0.316 326 A C -2.280 175.323 177.584 0.033 0.000 1.279 326 A CA -1.412 50.649 52.037 0.039 0.000 0.876 326 A CB 0.232 19.260 19.000 0.046 0.000 1.170 326 A HN 0.432 nan 8.150 nan 0.000 0.520 327 P HA 0.225 nan 4.420 nan 0.000 0.274 327 P C -1.982 175.333 177.300 0.025 0.000 1.237 327 P CA -1.130 61.988 63.100 0.029 0.000 0.793 327 P CB 0.715 32.436 31.700 0.034 0.000 0.977 328 P HA -0.160 nan 4.420 nan 0.000 0.211 328 P C 0.669 177.975 177.300 0.009 0.000 1.179 328 P CA 1.534 64.644 63.100 0.018 0.000 0.910 328 P CB 0.014 31.727 31.700 0.023 0.000 0.785 329 E N 0.864 121.077 120.200 0.022 0.000 2.148 329 E HA -0.016 4.345 4.350 0.018 0.000 0.308 329 E C 1.232 177.837 176.600 0.009 0.000 1.278 329 E CA -0.179 56.231 56.400 0.015 0.000 1.368 329 E CB -0.856 28.885 29.700 0.069 0.000 1.229 329 E HN 0.198 nan 8.360 nan 0.000 0.494 330 R N 1.278 121.767 120.500 -0.019 0.000 2.313 330 R HA 0.105 4.456 4.340 0.018 0.000 0.199 330 R C 1.125 177.391 176.300 -0.057 0.000 0.958 330 R CA 0.140 56.232 56.100 -0.013 0.000 1.047 330 R CB 0.125 30.426 30.300 0.002 0.000 0.955 330 R HN 0.079 nan 8.270 nan 0.000 0.481 331 K N 0.422 120.721 120.400 -0.169 0.000 2.031 331 K HA -0.067 4.264 4.320 0.018 0.000 0.205 331 K C 0.544 177.016 176.600 -0.213 0.000 1.049 331 K CA 1.282 57.385 56.287 -0.307 0.000 0.939 331 K CB 0.037 32.150 32.500 -0.646 0.000 0.717 331 K HN 0.182 nan 8.250 nan 0.000 0.438 332 Y N 0.474 120.794 120.300 0.033 0.000 2.485 332 Y HA 0.191 4.751 4.550 0.017 0.000 0.260 332 Y C 1.796 177.770 175.900 0.123 0.000 1.173 332 Y CA -0.602 57.538 58.100 0.067 0.000 1.252 332 Y CB -0.031 38.452 38.460 0.040 0.000 1.123 332 Y HN -0.051 nan 8.280 nan 0.000 0.524 333 S N -0.046 115.776 115.700 0.203 0.000 2.400 333 S HA -0.219 4.262 4.470 0.018 0.000 0.234 333 S C 2.198 176.900 174.600 0.170 0.000 1.049 333 S CA 1.888 60.184 58.200 0.159 0.000 1.039 333 S CB -0.557 62.700 63.200 0.094 0.000 0.856 333 S HN 0.340 nan 8.310 nan 0.000 0.465 334 V N -0.639 119.385 119.914 0.182 0.000 2.343 334 V HA -0.182 3.949 4.120 0.018 0.000 0.247 334 V C 1.814 178.021 176.094 0.188 0.000 1.051 334 V CA 1.788 64.187 62.300 0.166 0.000 1.036 334 V CB -0.730 31.189 31.823 0.160 0.000 0.654 334 V HN 0.677 nan 8.190 nan 0.000 0.451 335 W N 0.388 121.731 121.300 0.071 0.000 2.409 335 W HA -0.062 4.609 4.660 0.018 0.000 0.299 335 W C 2.256 178.783 176.519 0.014 0.000 1.203 335 W CA 1.113 58.475 57.345 0.028 0.000 1.298 335 W CB 0.045 29.497 29.460 -0.012 0.000 1.127 335 W HN 0.086 nan 8.180 nan 0.000 0.528 336 I N 0.819 121.593 120.570 0.339 0.000 2.127 336 I HA -0.208 3.973 4.170 0.018 0.000 0.241 336 I C 2.582 178.706 176.117 0.013 0.000 1.075 336 I CA 1.952 63.369 61.300 0.195 0.000 1.334 336 I CB -2.192 35.936 38.000 0.213 0.000 1.040 336 I HN 0.187 nan 8.210 nan 0.000 0.405 337 G N 0.696 109.524 108.800 0.046 0.000 2.442 337 G HA2 -0.196 3.775 3.960 0.018 0.000 0.219 337 G HA3 -0.196 3.775 3.960 0.018 0.000 0.219 337 G C 1.760 176.597 174.900 -0.106 0.000 1.141 337 G CA 0.967 46.084 45.100 0.029 0.000 0.763 337 G HN 0.513 nan 8.290 nan 0.000 0.554 338 G N 0.172 108.876 108.800 -0.159 0.000 2.422 338 G HA2 -0.159 3.812 3.960 0.018 0.000 0.218 338 G HA3 -0.159 3.812 3.960 0.018 0.000 0.218 338 G C 2.058 176.663 174.900 -0.491 0.000 1.146 338 G CA 1.501 46.412 45.100 -0.315 0.000 0.769 338 G HN 0.495 nan 8.290 nan 0.000 0.547 339 S N 0.157 115.545 115.700 -0.520 0.000 2.356 339 S HA -0.061 4.420 4.470 0.018 0.000 0.223 339 S C 2.414 176.798 174.600 -0.360 0.000 1.032 339 S CA 1.073 58.969 58.200 -0.506 0.000 1.005 339 S CB -0.274 62.645 63.200 -0.468 0.000 0.867 339 S HN 0.375 nan 8.310 nan 0.000 0.449 340 I N 1.407 121.802 120.570 -0.290 0.000 2.099 340 I HA -0.208 3.973 4.170 0.018 0.000 0.239 340 I C 2.367 178.234 176.117 -0.418 0.000 1.066 340 I CA 1.238 62.376 61.300 -0.269 0.000 1.324 340 I CB -0.528 37.362 38.000 -0.184 0.000 1.037 340 I HN 0.301 nan 8.210 nan 0.000 0.401 341 L N 0.727 121.611 121.223 -0.565 0.000 1.990 341 L HA -0.247 4.104 4.340 0.018 0.000 0.213 341 L C 2.401 178.512 176.870 -1.265 0.000 1.072 341 L CA 1.678 55.980 54.840 -0.896 0.000 0.755 341 L CB -0.671 40.795 42.059 -0.990 0.000 0.889 341 L HN 0.299 nan 8.230 nan 0.000 0.432 342 A N -1.776 120.353 122.820 -1.152 0.000 2.291 342 A HA 0.048 4.379 4.320 0.018 0.000 0.220 342 A C 1.931 179.261 177.584 -0.423 0.000 1.262 342 A CA 0.570 52.074 52.037 -0.889 0.000 0.867 342 A CB -0.203 18.489 19.000 -0.514 0.000 0.888 342 A HN 0.337 nan 8.150 nan 0.000 0.487 343 S N -0.475 114.993 115.700 -0.387 0.000 2.540 343 S HA 0.275 4.756 4.470 0.018 0.000 0.218 343 S C 0.430 174.902 174.600 -0.213 0.000 0.977 343 S CA -0.351 57.711 58.200 -0.229 0.000 0.918 343 S CB -0.128 62.963 63.200 -0.182 0.000 0.806 343 S HN 0.531 nan 8.310 nan 0.000 0.496 344 L N 2.703 123.755 121.223 -0.286 0.000 2.410 344 L HA 0.134 4.485 4.340 0.018 0.000 0.273 344 L C 1.681 178.453 176.870 -0.164 0.000 1.144 344 L CA -0.444 54.272 54.840 -0.207 0.000 0.863 344 L CB 0.744 42.674 42.059 -0.214 0.000 1.140 344 L HN 0.268 nan 8.230 nan 0.000 0.463 345 S N 0.237 115.867 115.700 -0.116 0.000 2.382 345 S HA -0.177 4.304 4.470 0.018 0.000 0.228 345 S C 1.491 176.021 174.600 -0.117 0.000 1.027 345 S CA 1.476 59.621 58.200 -0.092 0.000 0.991 345 S CB -0.582 62.583 63.200 -0.060 0.000 0.823 345 S HN 0.762 nan 8.310 nan 0.000 0.469 346 T N 1.245 115.731 114.554 -0.114 0.000 3.202 346 T HA 0.085 4.446 4.350 0.018 0.000 0.267 346 T C 0.772 175.361 174.700 -0.185 0.000 1.183 346 T CA 0.531 62.556 62.100 -0.126 0.000 1.055 346 T CB -0.600 68.213 68.868 -0.092 0.000 0.898 346 T HN 0.402 nan 8.240 nan 0.000 0.555 347 F N 1.419 121.058 119.950 -0.518 0.000 2.473 347 F HA 0.133 4.670 4.527 0.018 0.000 0.294 347 F C 2.354 177.393 175.800 -1.270 0.000 1.103 347 F CA 0.301 57.786 58.000 -0.859 0.000 1.442 347 F CB -0.117 38.305 39.000 -0.964 0.000 1.097 347 F HN -0.001 nan 8.300 nan 0.000 0.547 348 Q N 0.153 119.519 119.800 -0.724 0.000 2.061 348 Q HA -0.185 4.166 4.340 0.018 0.000 0.204 348 Q C 1.346 177.211 176.000 -0.225 0.000 0.984 348 Q CA 1.206 56.796 55.803 -0.356 0.000 0.846 348 Q CB -0.508 28.222 28.738 -0.014 0.000 0.902 348 Q HN 0.361 nan 8.270 nan 0.000 0.421 349 Q N -0.644 119.041 119.800 -0.192 0.000 2.380 349 Q HA 0.056 4.407 4.340 0.018 0.000 0.254 349 Q C 0.845 176.754 176.000 -0.151 0.000 0.927 349 Q CA 0.220 55.955 55.803 -0.112 0.000 0.950 349 Q CB 0.040 28.736 28.738 -0.069 0.000 1.206 349 Q HN 0.371 nan 8.270 nan 0.000 0.414 350 M N -1.621 117.829 119.600 -0.249 0.000 1.567 350 M HA 0.004 4.495 4.480 0.018 0.000 0.196 350 M C -1.056 175.140 176.300 -0.173 0.000 1.065 350 M CA -0.125 55.001 55.300 -0.290 0.000 0.841 350 M CB 0.516 32.768 32.600 -0.580 0.000 1.701 350 M HN 0.208 nan 8.290 nan 0.000 0.636 351 W N 2.294 123.400 121.300 -0.325 0.000 2.049 351 W HA 0.588 5.258 4.660 0.017 0.000 0.356 351 W C -0.739 175.811 176.519 0.051 0.000 1.323 351 W CA -1.143 56.154 57.345 -0.081 0.000 1.336 351 W CB -0.896 28.467 29.460 -0.162 0.000 1.176 351 W HN -0.043 nan 8.180 nan 0.000 0.623 352 I N 2.101 122.903 120.570 0.387 0.000 2.342 352 I HA 0.179 4.360 4.170 0.018 0.000 0.291 352 I C 0.787 177.034 176.117 0.218 0.000 1.010 352 I CA -0.107 61.349 61.300 0.260 0.000 1.308 352 I CB 0.853 38.999 38.000 0.242 0.000 1.400 352 I HN 0.488 nan 8.210 nan 0.000 0.488 353 S N 3.952 119.713 115.700 0.101 0.000 2.681 353 S HA 0.261 4.742 4.470 0.018 0.000 0.270 353 S C 1.364 175.821 174.600 -0.239 0.000 1.209 353 S CA -0.466 57.733 58.200 -0.001 0.000 0.988 353 S CB 1.037 64.233 63.200 -0.007 0.000 1.006 353 S HN 0.636 nan 8.310 nan 0.000 0.558 354 K N 1.237 121.459 120.400 -0.297 0.000 2.059 354 K HA -0.216 4.115 4.320 0.018 0.000 0.212 354 K C 1.975 178.370 176.600 -0.342 0.000 1.050 354 K CA 2.369 58.343 56.287 -0.523 0.000 0.927 354 K CB -0.601 31.801 32.500 -0.164 0.000 0.714 354 K HN 0.574 nan 8.250 nan 0.000 0.447 355 Q N 0.606 120.300 119.800 -0.177 0.000 2.047 355 Q HA -0.215 4.136 4.340 0.018 0.000 0.211 355 Q C 1.976 177.898 176.000 -0.129 0.000 1.005 355 Q CA 2.468 58.202 55.803 -0.116 0.000 0.866 355 Q CB -0.266 28.433 28.738 -0.065 0.000 0.938 355 Q HN 0.524 nan 8.270 nan 0.000 0.414 356 E N -1.241 118.886 120.200 -0.122 0.000 2.358 356 E HA -0.146 4.215 4.350 0.018 0.000 0.195 356 E C 1.557 178.092 176.600 -0.108 0.000 1.010 356 E CA 0.530 56.879 56.400 -0.086 0.000 0.856 356 E CB -0.097 29.588 29.700 -0.026 0.000 0.795 356 E HN 0.402 nan 8.360 nan 0.000 0.504 357 Y N 2.374 122.478 120.300 -0.327 0.000 2.184 357 Y HA -0.137 4.424 4.550 0.019 0.000 0.290 357 Y C 1.680 177.454 175.900 -0.210 0.000 1.129 357 Y CA 1.462 59.372 58.100 -0.318 0.000 1.144 357 Y CB 0.103 38.167 38.460 -0.661 0.000 0.995 357 Y HN -0.094 nan 8.280 nan 0.000 0.513 358 D N -0.007 120.213 120.400 -0.300 0.000 2.219 358 D HA -0.132 4.519 4.640 0.018 0.000 0.205 358 D C 1.726 177.875 176.300 -0.252 0.000 0.970 358 D CA 1.116 54.944 54.000 -0.285 0.000 0.851 358 D CB 0.075 40.796 40.800 -0.132 0.000 0.943 358 D HN 0.509 nan 8.370 nan 0.000 0.488 359 E N 0.652 120.731 120.200 -0.202 0.000 2.022 359 E HA 0.026 4.387 4.350 0.018 0.000 0.190 359 E C 2.220 178.714 176.600 -0.176 0.000 0.973 359 E CA 0.534 56.841 56.400 -0.156 0.000 0.816 359 E CB -0.532 29.108 29.700 -0.101 0.000 0.781 359 E HN 0.044 nan 8.360 nan 0.000 0.456 360 S N 0.144 115.747 115.700 -0.162 0.000 2.461 360 S HA 0.168 4.649 4.470 0.018 0.000 0.228 360 S C 1.220 175.721 174.600 -0.164 0.000 1.005 360 S CA 0.619 58.745 58.200 -0.122 0.000 0.942 360 S CB -0.151 63.016 63.200 -0.055 0.000 0.776 360 S HN 0.548 nan 8.310 nan 0.000 0.514 361 G N 1.732 110.330 108.800 -0.337 0.000 2.552 361 G HA2 -0.266 3.705 3.960 0.018 0.000 0.265 361 G HA3 -0.266 3.705 3.960 0.018 0.000 0.265 361 G C -1.937 172.974 174.900 0.019 0.000 1.234 361 G CA -0.031 44.830 45.100 -0.397 0.000 0.944 361 G HN 0.269 nan 8.290 nan 0.000 0.568 362 P HA -0.047 nan 4.420 nan 0.000 0.216 362 P C 1.941 179.312 177.300 0.117 0.000 1.157 362 P CA 2.498 65.693 63.100 0.159 0.000 0.880 362 P CB -0.119 31.637 31.700 0.094 0.000 0.791 363 S N -1.621 114.120 115.700 0.067 0.000 2.786 363 S HA -0.002 4.479 4.470 0.018 0.000 0.223 363 S C 1.401 176.037 174.600 0.059 0.000 0.956 363 S CA -0.202 58.031 58.200 0.056 0.000 0.961 363 S CB -1.245 61.975 63.200 0.032 0.000 0.784 363 S HN -0.096 nan 8.310 nan 0.000 0.519 364 I N 1.050 121.671 120.570 0.084 0.000 3.419 364 I HA 0.200 4.381 4.170 0.018 0.000 0.286 364 I C 0.422 176.586 176.117 0.079 0.000 1.268 364 I CA 0.404 61.751 61.300 0.078 0.000 1.414 364 I CB 0.158 38.216 38.000 0.096 0.000 1.074 364 I HN 0.093 nan 8.210 nan 0.000 0.457 365 V N 0.000 119.961 119.914 0.079 0.000 2.409 365 V HA 0.000 4.131 4.120 0.018 0.000 0.244 365 V CA 0.000 62.329 62.300 0.049 0.000 1.235 365 V CB 0.000 31.853 31.823 0.050 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556