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 3cpl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.625 174.900 -0.459 0.000 0.946 1 G CA 0.000 44.921 45.100 -0.298 0.000 0.502 2 P HA 0.309 nan 4.420 nan 0.000 0.278 2 P C -0.885 176.100 177.300 -0.525 0.000 1.270 2 P CA 0.421 63.328 63.100 -0.321 0.000 0.800 2 P CB 0.587 32.197 31.700 -0.150 0.000 1.142 3 H N -2.469 116.549 119.070 -0.087 0.000 3.042 3 H HA 0.438 4.997 4.556 0.005 0.000 0.346 3 H C -0.720 174.620 175.328 0.019 0.000 1.294 3 H CA -0.398 55.627 56.048 -0.038 0.000 1.141 3 H CB 1.862 31.593 29.762 -0.052 0.000 1.872 3 H HN 0.552 nan 8.280 nan 0.000 0.541 4 S N 0.993 116.815 115.700 0.203 0.000 2.550 4 S HA 0.591 5.065 4.470 0.005 0.000 0.270 4 S C -0.811 173.914 174.600 0.208 0.000 1.145 4 S CA -0.953 57.356 58.200 0.182 0.000 0.852 4 S CB 2.822 66.103 63.200 0.134 0.000 1.119 4 S HN 0.567 nan 8.310 nan 0.000 0.465 5 M N 1.494 121.241 119.600 0.246 0.000 2.528 5 M HA 0.764 5.247 4.480 0.005 0.000 0.321 5 M C -1.062 175.440 176.300 0.337 0.000 1.153 5 M CA -0.378 55.110 55.300 0.314 0.000 0.951 5 M CB 1.926 34.754 32.600 0.380 0.000 1.705 5 M HN 0.925 nan 8.290 nan 0.000 0.451 6 R N 1.988 122.690 120.500 0.337 0.000 2.643 6 R HA 0.504 4.847 4.340 0.005 0.000 0.269 6 R C -2.311 174.191 176.300 0.336 0.000 1.037 6 R CA -0.452 55.880 56.100 0.388 0.000 0.894 6 R CB 1.845 32.354 30.300 0.349 0.000 1.238 6 R HN 0.709 nan 8.270 nan 0.000 0.459 7 Y N 2.629 123.212 120.300 0.471 0.000 2.341 7 Y HA 0.440 4.993 4.550 0.005 0.000 0.338 7 Y C -0.691 175.561 175.900 0.586 0.000 0.965 7 Y CA -0.364 57.999 58.100 0.437 0.000 1.108 7 Y CB 1.469 40.106 38.460 0.294 0.000 1.180 7 Y HN 0.385 nan 8.280 nan 0.000 0.458 8 F N 3.146 123.281 119.950 0.308 0.000 2.388 8 F HA 0.420 4.951 4.527 0.006 0.000 0.358 8 F C -0.080 175.801 175.800 0.135 0.000 1.122 8 F CA -0.747 57.379 58.000 0.209 0.000 1.056 8 F CB 1.055 40.195 39.000 0.233 0.000 1.155 8 F HN 0.397 nan 8.300 nan 0.000 0.461 9 E N 2.206 122.544 120.200 0.231 0.000 2.210 9 E HA 0.441 4.794 4.350 0.005 0.000 0.266 9 E C -1.050 175.586 176.600 0.061 0.000 0.883 9 E CA -0.853 55.584 56.400 0.061 0.000 0.761 9 E CB 2.568 32.326 29.700 0.097 0.000 1.156 9 E HN 0.371 nan 8.360 nan 0.000 0.412 10 T N 1.199 115.717 114.554 -0.060 0.000 2.863 10 T HA 0.674 5.027 4.350 0.005 0.000 0.285 10 T C -0.933 173.800 174.700 0.055 0.000 1.009 10 T CA -0.746 61.387 62.100 0.056 0.000 0.989 10 T CB 1.568 70.461 68.868 0.041 0.000 1.004 10 T HN 0.504 nan 8.240 nan 0.000 0.455 11 A N 2.237 125.206 122.820 0.249 0.000 2.356 11 A HA 0.783 5.106 4.320 0.005 0.000 0.310 11 A C -0.870 176.863 177.584 0.247 0.000 1.075 11 A CA -0.670 51.547 52.037 0.300 0.000 0.746 11 A CB 1.079 20.383 19.000 0.507 0.000 1.221 11 A HN 0.675 nan 8.150 nan 0.000 0.443 12 V N 2.008 122.027 119.914 0.175 0.000 2.448 12 V HA 0.378 4.501 4.120 0.005 0.000 0.295 12 V C 0.533 176.699 176.094 0.121 0.000 1.025 12 V CA -0.681 61.696 62.300 0.128 0.000 0.859 12 V CB 1.499 33.365 31.823 0.072 0.000 0.988 12 V HN 0.906 nan 8.190 nan 0.000 0.431 13 S N 4.879 120.656 115.700 0.129 0.000 2.558 13 S HA 0.309 4.782 4.470 0.005 0.000 0.288 13 S C 0.123 174.762 174.600 0.065 0.000 1.318 13 S CA -0.173 58.095 58.200 0.114 0.000 1.056 13 S CB 0.141 63.436 63.200 0.158 0.000 0.853 13 S HN 0.645 nan 8.310 nan 0.000 0.505 14 R N 2.664 123.199 120.500 0.059 0.000 2.451 14 R HA 0.311 4.654 4.340 0.005 0.000 0.307 14 R C -2.950 173.370 176.300 0.033 0.000 0.965 14 R CA -2.143 53.978 56.100 0.035 0.000 0.865 14 R CB 1.366 31.686 30.300 0.033 0.000 1.174 14 R HN 0.393 nan 8.270 nan 0.000 0.455 15 P HA -0.120 nan 4.420 nan 0.000 0.260 15 P C 0.909 178.221 177.300 0.019 0.000 1.185 15 P CA 1.227 64.339 63.100 0.021 0.000 0.763 15 P CB 0.737 32.443 31.700 0.008 0.000 0.776 16 G N 4.260 113.073 108.800 0.022 0.000 4.754 16 G HA2 -0.313 3.650 3.960 0.005 0.000 0.222 16 G HA3 -0.313 3.650 3.960 0.005 0.000 0.222 16 G C 0.207 175.118 174.900 0.020 0.000 1.377 16 G CA -0.089 45.022 45.100 0.018 0.000 0.942 16 G HN 0.549 nan 8.290 nan 0.000 0.671 17 L N 2.477 123.713 121.223 0.020 0.000 3.082 17 L HA -0.074 4.269 4.340 0.005 0.000 0.303 17 L C 1.934 178.820 176.870 0.028 0.000 0.960 17 L CA 1.935 56.789 54.840 0.023 0.000 1.094 17 L CB -0.675 41.399 42.059 0.026 0.000 1.608 17 L HN 0.816 nan 8.230 nan 0.000 0.414 18 E N 2.259 122.473 120.200 0.023 0.000 2.312 18 E HA -0.215 4.138 4.350 0.005 0.000 0.209 18 E C 0.345 176.963 176.600 0.031 0.000 1.047 18 E CA 1.704 58.117 56.400 0.023 0.000 0.840 18 E CB 0.304 30.015 29.700 0.018 0.000 0.738 18 E HN 0.551 nan 8.360 nan 0.000 0.478 19 E N 0.039 120.262 120.200 0.039 0.000 2.238 19 E HA 0.338 4.691 4.350 0.005 0.000 0.267 19 E C -2.473 174.167 176.600 0.067 0.000 0.887 19 E CA -2.224 54.208 56.400 0.054 0.000 0.769 19 E CB 1.965 31.699 29.700 0.057 0.000 1.187 19 E HN 0.091 nan 8.360 nan 0.000 0.416 20 P HA 0.374 nan 4.420 nan 0.000 0.290 20 P C -0.535 176.844 177.300 0.131 0.000 1.283 20 P CA -0.807 62.358 63.100 0.109 0.000 0.869 20 P CB 1.287 33.069 31.700 0.137 0.000 1.100 21 R N 1.700 122.269 120.500 0.114 0.000 2.522 21 R HA 0.144 4.487 4.340 0.005 0.000 0.284 21 R C -1.134 175.273 176.300 0.179 0.000 1.032 21 R CA 0.220 56.388 56.100 0.112 0.000 1.049 21 R CB -0.404 29.932 30.300 0.060 0.000 0.956 21 R HN 0.517 nan 8.270 nan 0.000 0.422 22 Y N 5.616 125.947 120.300 0.051 0.000 2.361 22 Y HA 0.531 5.083 4.550 0.004 0.000 0.337 22 Y C -1.377 174.556 175.900 0.055 0.000 0.965 22 Y CA -1.260 56.856 58.100 0.027 0.000 1.091 22 Y CB 1.075 39.554 38.460 0.033 0.000 1.182 22 Y HN 0.529 nan 8.280 nan 0.000 0.450 23 I N 4.568 124.739 120.570 -0.665 0.000 2.545 23 I HA 0.540 4.713 4.170 0.005 0.000 0.292 23 I C -0.596 175.068 176.117 -0.755 0.000 1.040 23 I CA -0.891 60.053 61.300 -0.593 0.000 1.068 23 I CB 2.195 40.040 38.000 -0.258 0.000 1.251 23 I HN 0.544 nan 8.210 nan 0.000 0.424 24 S N 4.255 119.648 115.700 -0.511 0.000 2.538 24 S HA 0.831 5.304 4.470 0.005 0.000 0.288 24 S C -1.178 173.369 174.600 -0.088 0.000 1.108 24 S CA -0.448 57.616 58.200 -0.227 0.000 0.971 24 S CB 1.586 64.718 63.200 -0.114 0.000 1.041 24 S HN 0.373 nan 8.310 nan 0.000 0.483 25 V N 3.572 123.503 119.914 0.029 0.000 2.612 25 V HA 0.672 4.795 4.120 0.005 0.000 0.301 25 V C 0.566 176.481 176.094 -0.297 0.000 1.059 25 V CA -0.577 61.627 62.300 -0.160 0.000 0.886 25 V CB 1.638 33.350 31.823 -0.185 0.000 1.007 25 V HN 0.973 nan 8.190 nan 0.000 0.426 26 G N 2.964 111.367 108.800 -0.663 0.000 2.389 26 G HA2 0.658 4.621 3.960 0.005 0.000 0.317 26 G HA3 0.658 4.621 3.960 0.005 0.000 0.317 26 G C -1.635 172.649 174.900 -1.027 0.000 1.137 26 G CA -0.321 44.123 45.100 -1.094 0.000 0.870 26 G HN 0.501 nan 8.290 nan 0.000 0.496 27 Y N 0.325 120.518 120.300 -0.178 0.000 2.391 27 Y HA 0.467 5.020 4.550 0.005 0.000 0.341 27 Y C -0.164 175.987 175.900 0.420 0.000 0.965 27 Y CA -0.795 57.390 58.100 0.141 0.000 1.067 27 Y CB 2.857 41.249 38.460 -0.113 0.000 1.199 27 Y HN 0.327 nan 8.280 nan 0.000 0.450 28 V N 3.651 123.912 119.914 0.579 0.000 2.378 28 V HA 0.240 4.363 4.120 0.005 0.000 0.288 28 V C -0.752 175.520 176.094 0.297 0.000 1.016 28 V CA -0.961 61.528 62.300 0.315 0.000 0.840 28 V CB 1.113 33.002 31.823 0.109 0.000 0.994 28 V HN 0.875 nan 8.190 nan 0.000 0.431 29 D N 5.061 125.601 120.400 0.234 0.000 2.737 29 D HA -0.189 4.454 4.640 0.005 0.000 0.238 29 D C 0.987 177.403 176.300 0.193 0.000 1.157 29 D CA 1.052 55.166 54.000 0.189 0.000 0.694 29 D CB -0.749 40.176 40.800 0.208 0.000 1.021 29 D HN 0.903 nan 8.370 nan 0.000 0.420 30 N N -2.188 116.612 118.700 0.167 0.000 2.717 30 N HA -0.266 4.477 4.740 0.005 0.000 0.248 30 N C 0.188 175.882 175.510 0.307 0.000 1.099 30 N CA 1.109 54.226 53.050 0.112 0.000 0.843 30 N CB -0.332 38.154 38.487 -0.002 0.000 1.155 30 N HN 0.407 nan 8.380 nan 0.000 0.580 31 K N 2.313 122.949 120.400 0.394 0.000 2.183 31 K HA 0.201 4.524 4.320 0.005 0.000 0.274 31 K C -0.045 176.757 176.600 0.336 0.000 1.009 31 K CA -0.165 56.362 56.287 0.400 0.000 0.888 31 K CB 1.043 33.799 32.500 0.427 0.000 1.078 31 K HN 0.199 nan 8.250 nan 0.000 0.459 32 E N 3.822 124.083 120.200 0.102 0.000 2.324 32 E HA 0.013 4.366 4.350 0.005 0.000 0.271 32 E C -0.041 176.452 176.600 -0.178 0.000 1.028 32 E CA -0.017 56.180 56.400 -0.337 0.000 0.890 32 E CB 0.232 29.694 29.700 -0.396 0.000 1.004 32 E HN 0.547 nan 8.360 nan 0.000 0.431 33 F N 3.546 123.285 119.950 -0.351 0.000 2.880 33 F HA 0.258 4.789 4.527 0.006 0.000 0.346 33 F C -0.644 175.013 175.800 -0.238 0.000 1.054 33 F CA -0.342 57.421 58.000 -0.395 0.000 1.151 33 F CB 0.397 39.100 39.000 -0.495 0.000 1.066 33 F HN 0.157 nan 8.300 nan 0.000 0.566 34 V N 0.074 119.469 119.914 -0.865 0.000 3.114 34 V HA 0.827 4.950 4.120 0.005 0.000 0.308 34 V C -1.151 174.801 176.094 -0.236 0.000 1.168 34 V CA -1.214 60.902 62.300 -0.307 0.000 1.015 34 V CB 1.939 33.709 31.823 -0.088 0.000 1.050 34 V HN 0.489 nan 8.190 nan 0.000 0.433 35 R N 2.255 122.728 120.500 -0.045 0.000 2.535 35 R HA 0.703 5.046 4.340 0.005 0.000 0.274 35 R C -2.463 173.687 176.300 -0.250 0.000 1.090 35 R CA -0.440 55.561 56.100 -0.164 0.000 0.930 35 R CB 1.988 32.165 30.300 -0.205 0.000 1.223 35 R HN 1.043 nan 8.270 nan 0.000 0.441 36 F N 3.702 123.278 119.950 -0.623 0.000 2.507 36 F HA 0.560 5.089 4.527 0.004 0.000 0.325 36 F C -1.427 174.120 175.800 -0.421 0.000 1.116 36 F CA -0.791 56.812 58.000 -0.661 0.000 0.930 36 F CB 1.975 40.273 39.000 -1.170 0.000 1.146 36 F HN 0.579 nan 8.300 nan 0.000 0.447 37 D N 3.847 123.576 120.400 -1.117 0.000 2.575 37 D HA 0.192 4.835 4.640 0.005 0.000 0.250 37 D C 0.396 176.299 176.300 -0.662 0.000 1.279 37 D CA -0.113 53.498 54.000 -0.648 0.000 0.925 37 D CB 2.297 42.868 40.800 -0.381 0.000 1.261 37 D HN 0.602 nan 8.370 nan 0.000 0.567 38 S N 2.382 117.935 115.700 -0.244 0.000 2.389 38 S HA -0.210 4.263 4.470 0.005 0.000 0.231 38 S C 1.054 175.595 174.600 -0.099 0.000 1.052 38 S CA 1.389 59.571 58.200 -0.031 0.000 1.053 38 S CB 0.050 63.332 63.200 0.137 0.000 0.886 38 S HN 0.543 nan 8.310 nan 0.000 0.456 39 D N 0.952 121.283 120.400 -0.116 0.000 2.347 39 D HA 0.234 4.877 4.640 0.005 0.000 0.215 39 D C 0.691 176.924 176.300 -0.112 0.000 0.976 39 D CA 0.395 54.343 54.000 -0.086 0.000 0.884 39 D CB -0.267 40.490 40.800 -0.072 0.000 0.915 39 D HN 0.422 nan 8.370 nan 0.000 0.526 40 A N 1.407 124.121 122.820 -0.176 0.000 2.507 40 A HA 0.026 4.349 4.320 0.005 0.000 0.235 40 A C 1.614 179.129 177.584 -0.115 0.000 1.070 40 A CA -0.110 51.827 52.037 -0.166 0.000 0.768 40 A CB 0.391 19.247 19.000 -0.240 0.000 1.011 40 A HN 0.087 nan 8.150 nan 0.000 0.502 41 E N 1.700 121.846 120.200 -0.090 0.000 2.058 41 E HA -0.215 4.138 4.350 0.005 0.000 0.194 41 E C 0.484 177.052 176.600 -0.053 0.000 0.997 41 E CA 1.947 58.310 56.400 -0.061 0.000 0.801 41 E CB -0.319 29.349 29.700 -0.054 0.000 0.746 41 E HN 0.701 nan 8.360 nan 0.000 0.450 42 N N 1.254 119.914 118.700 -0.067 0.000 2.746 42 N HA 0.193 4.936 4.740 0.005 0.000 0.250 42 N C -2.670 172.793 175.510 -0.078 0.000 1.146 42 N CA -1.539 51.483 53.050 -0.047 0.000 0.828 42 N CB 1.367 39.836 38.487 -0.029 0.000 1.158 42 N HN -0.097 nan 8.380 nan 0.000 0.519 43 P HA 0.198 nan 4.420 nan 0.000 0.276 43 P C -1.025 176.211 177.300 -0.108 0.000 1.243 43 P CA 0.129 63.064 63.100 -0.275 0.000 0.768 43 P CB 0.780 32.278 31.700 -0.336 0.000 0.856 44 R N 1.165 121.564 120.500 -0.168 0.000 2.728 44 R HA 0.441 4.784 4.340 0.005 0.000 0.274 44 R C -0.891 175.548 176.300 0.232 0.000 1.030 44 R CA -1.018 55.227 56.100 0.241 0.000 0.876 44 R CB 0.275 30.715 30.300 0.232 0.000 1.259 44 R HN 0.107 nan 8.270 nan 0.000 0.468 45 Y N 0.503 121.072 120.300 0.449 0.000 2.597 45 Y HA 0.177 4.730 4.550 0.005 0.000 0.336 45 Y C 0.203 176.239 175.900 0.226 0.000 1.216 45 Y CA 1.047 59.379 58.100 0.387 0.000 1.463 45 Y CB 0.878 39.600 38.460 0.436 0.000 1.303 45 Y HN 0.582 nan 8.280 nan 0.000 0.576 46 E N 5.151 125.487 120.200 0.227 0.000 2.290 46 E HA 0.381 4.734 4.350 0.005 0.000 0.274 46 E C -2.838 173.679 176.600 -0.139 0.000 0.889 46 E CA -2.563 53.746 56.400 -0.152 0.000 0.760 46 E CB 1.578 31.176 29.700 -0.170 0.000 1.206 46 E HN 0.112 nan 8.360 nan 0.000 0.419 47 P HA 0.116 nan 4.420 nan 0.000 0.269 47 P C -0.426 176.794 177.300 -0.133 0.000 1.209 47 P CA -0.011 63.022 63.100 -0.112 0.000 0.776 47 P CB 0.697 32.279 31.700 -0.197 0.000 0.876 48 R N 0.212 120.630 120.500 -0.137 0.000 2.527 48 R HA 0.470 4.813 4.340 0.005 0.000 0.402 48 R C 0.004 176.158 176.300 -0.244 0.000 0.933 48 R CA -0.218 55.769 56.100 -0.188 0.000 1.171 48 R CB 0.800 30.980 30.300 -0.201 0.000 1.612 48 R HN 0.513 nan 8.270 nan 0.000 0.546 49 A N 1.699 124.295 122.820 -0.374 0.000 2.413 49 A HA 0.652 4.975 4.320 0.005 0.000 0.307 49 A C -1.946 175.311 177.584 -0.546 0.000 1.087 49 A CA -1.394 50.287 52.037 -0.594 0.000 0.750 49 A CB 1.755 20.014 19.000 -1.235 0.000 1.296 49 A HN -0.199 nan 8.150 nan 0.000 0.423 50 P HA -0.171 nan 4.420 nan 0.000 0.215 50 P C 1.161 178.411 177.300 -0.083 0.000 1.157 50 P CA 1.726 64.731 63.100 -0.158 0.000 0.874 50 P CB -0.249 31.446 31.700 -0.009 0.000 0.790 51 W N -1.481 119.856 121.300 0.063 0.000 2.961 51 W HA 0.118 4.781 4.660 0.005 0.000 0.240 51 W C 0.867 177.440 176.519 0.090 0.000 1.305 51 W CA 0.031 57.414 57.345 0.063 0.000 1.465 51 W CB -1.408 28.077 29.460 0.041 0.000 1.135 51 W HN -0.096 nan 8.180 nan 0.000 0.688 52 M N 0.976 120.603 119.600 0.044 0.000 2.495 52 M HA 0.039 4.522 4.480 0.005 0.000 0.237 52 M C 1.532 178.035 176.300 0.338 0.000 1.131 52 M CA 0.599 56.019 55.300 0.200 0.000 1.032 52 M CB -0.600 32.126 32.600 0.210 0.000 1.513 52 M HN -0.000 nan 8.290 nan 0.000 0.488 53 E N 0.900 121.222 120.200 0.203 0.000 2.347 53 E HA -0.129 4.224 4.350 0.005 0.000 0.196 53 E C 1.873 178.603 176.600 0.217 0.000 1.008 53 E CA 0.586 57.096 56.400 0.184 0.000 0.852 53 E CB 0.065 29.812 29.700 0.078 0.000 0.783 53 E HN 0.665 nan 8.360 nan 0.000 0.505 54 Q N 0.983 120.906 119.800 0.204 0.000 1.965 54 Q HA -0.083 4.260 4.340 0.005 0.000 0.200 54 Q C 0.401 176.515 176.000 0.191 0.000 0.981 54 Q CA 0.577 56.482 55.803 0.169 0.000 0.834 54 Q CB -0.745 28.074 28.738 0.135 0.000 0.900 54 Q HN 0.065 nan 8.270 nan 0.000 0.426 55 E N 2.284 122.571 120.200 0.145 0.000 3.311 55 E HA -0.065 4.288 4.350 0.005 0.000 0.264 55 E C 0.434 177.189 176.600 0.258 0.000 0.875 55 E CA 1.017 57.433 56.400 0.027 0.000 0.969 55 E CB -0.201 29.208 29.700 -0.486 0.000 0.910 55 E HN 0.416 nan 8.360 nan 0.000 0.548 56 G N 3.975 112.896 108.800 0.201 0.000 2.611 56 G HA2 0.151 4.114 3.960 0.005 0.000 0.273 56 G HA3 0.151 4.114 3.960 0.005 0.000 0.273 56 G C -1.447 173.679 174.900 0.378 0.000 1.305 56 G CA -0.874 44.386 45.100 0.266 0.000 1.010 56 G HN 0.302 nan 8.290 nan 0.000 0.509 57 P HA -0.009 nan 4.420 nan 0.000 0.225 57 P C 1.321 178.791 177.300 0.284 0.000 1.148 57 P CA 0.648 63.968 63.100 0.367 0.000 0.779 57 P CB 0.355 32.191 31.700 0.225 0.000 0.780 58 E N -0.942 119.387 120.200 0.215 0.000 2.077 58 E HA -0.198 4.155 4.350 0.005 0.000 0.193 58 E C 1.877 178.561 176.600 0.140 0.000 0.989 58 E CA 1.158 57.654 56.400 0.160 0.000 0.800 58 E CB -1.121 28.664 29.700 0.143 0.000 0.746 58 E HN 0.271 nan 8.360 nan 0.000 0.452 59 Y N -1.099 119.177 120.300 -0.039 0.000 2.163 59 Y HA -0.192 4.362 4.550 0.005 0.000 0.288 59 Y C 1.745 177.495 175.900 -0.250 0.000 1.136 59 Y CA 1.926 59.896 58.100 -0.217 0.000 1.147 59 Y CB -0.450 37.766 38.460 -0.407 0.000 0.987 59 Y HN 0.080 nan 8.280 nan 0.000 0.509 60 W N 0.528 121.923 121.300 0.158 0.000 2.467 60 W HA -0.075 4.588 4.660 0.005 0.000 0.275 60 W C 2.424 178.954 176.519 0.019 0.000 1.239 60 W CA 0.963 58.353 57.345 0.076 0.000 1.266 60 W CB -0.192 29.375 29.460 0.179 0.000 1.112 60 W HN 0.030 nan 8.180 nan 0.000 0.576 61 E N 0.658 120.974 120.200 0.193 0.000 2.072 61 E HA -0.124 4.229 4.350 0.005 0.000 0.190 61 E C 2.106 178.726 176.600 0.032 0.000 0.982 61 E CA 0.902 57.381 56.400 0.132 0.000 0.803 61 E CB -0.172 29.601 29.700 0.120 0.000 0.755 61 E HN 0.278 nan 8.360 nan 0.000 0.453 62 R N 0.431 120.899 120.500 -0.053 0.000 2.081 62 R HA -0.111 4.232 4.340 0.005 0.000 0.235 62 R C 2.166 178.334 176.300 -0.219 0.000 1.131 62 R CA 1.245 57.270 56.100 -0.125 0.000 0.960 62 R CB 0.077 30.285 30.300 -0.152 0.000 0.856 62 R HN 0.055 nan 8.270 nan 0.000 0.436 63 E N -0.514 119.457 120.200 -0.382 0.000 2.150 63 E HA -0.111 4.242 4.350 0.005 0.000 0.193 63 E C 1.876 178.386 176.600 -0.150 0.000 0.985 63 E CA 1.307 57.386 56.400 -0.535 0.000 0.814 63 E CB -0.072 29.029 29.700 -0.999 0.000 0.752 63 E HN 0.330 nan 8.360 nan 0.000 0.466 64 T N 1.612 116.220 114.554 0.091 0.000 2.777 64 T HA -0.110 4.243 4.350 0.005 0.000 0.266 64 T C 1.761 176.499 174.700 0.064 0.000 1.040 64 T CA 0.827 63.071 62.100 0.239 0.000 1.141 64 T CB -0.010 69.035 68.868 0.295 0.000 0.868 64 T HN 0.055 nan 8.240 nan 0.000 0.444 65 Q N 1.225 121.036 119.800 0.017 0.000 2.135 65 Q HA -0.048 4.295 4.340 0.005 0.000 0.204 65 Q C 2.263 178.226 176.000 -0.062 0.000 0.981 65 Q CA 1.252 57.047 55.803 -0.014 0.000 0.856 65 Q CB -0.246 28.485 28.738 -0.013 0.000 0.902 65 Q HN 0.537 nan 8.270 nan 0.000 0.425 66 K N 0.210 120.551 120.400 -0.098 0.000 2.057 66 K HA -0.073 4.250 4.320 0.005 0.000 0.207 66 K C 2.092 178.606 176.600 -0.144 0.000 1.049 66 K CA 1.147 57.356 56.287 -0.129 0.000 0.931 66 K CB -0.136 32.250 32.500 -0.190 0.000 0.714 66 K HN 0.132 nan 8.250 nan 0.000 0.440 67 A N 1.774 124.494 122.820 -0.168 0.000 1.877 67 A HA -0.203 4.120 4.320 0.005 0.000 0.216 67 A C 2.000 179.345 177.584 -0.398 0.000 1.186 67 A CA 1.622 53.424 52.037 -0.391 0.000 0.620 67 A CB -0.336 17.965 19.000 -1.164 0.000 0.822 67 A HN 0.089 nan 8.150 nan 0.000 0.443 68 K N -0.299 119.955 120.400 -0.243 0.000 2.059 68 K HA -0.153 4.170 4.320 0.005 0.000 0.212 68 K C 1.971 178.506 176.600 -0.108 0.000 1.050 68 K CA 1.717 57.937 56.287 -0.111 0.000 0.927 68 K CB -0.880 31.606 32.500 -0.023 0.000 0.714 68 K HN 0.457 nan 8.250 nan 0.000 0.447 69 G N 0.037 108.778 108.800 -0.098 0.000 2.446 69 G HA2 -0.276 3.687 3.960 0.005 0.000 0.217 69 G HA3 -0.276 3.687 3.960 0.005 0.000 0.217 69 G C 1.339 176.216 174.900 -0.038 0.000 1.168 69 G CA 0.553 45.622 45.100 -0.052 0.000 0.771 69 G HN 0.233 nan 8.290 nan 0.000 0.551 70 Q N 0.276 119.985 119.800 -0.151 0.000 2.084 70 Q HA -0.097 4.246 4.340 0.005 0.000 0.202 70 Q C 2.369 178.239 176.000 -0.218 0.000 0.978 70 Q CA 1.337 57.055 55.803 -0.142 0.000 0.844 70 Q CB -0.484 28.045 28.738 -0.348 0.000 0.898 70 Q HN 0.661 nan 8.270 nan 0.000 0.426 71 E N 0.114 119.958 120.200 -0.594 0.000 2.086 71 E HA -0.254 4.099 4.350 0.005 0.000 0.205 71 E C 2.065 178.663 176.600 -0.004 0.000 1.027 71 E CA 1.485 57.672 56.400 -0.355 0.000 0.830 71 E CB 0.182 29.775 29.700 -0.178 0.000 0.751 71 E HN 0.240 nan 8.360 nan 0.000 0.456 72 Q N -0.795 119.024 119.800 0.031 0.000 2.079 72 Q HA -0.171 4.172 4.340 0.005 0.000 0.200 72 Q C 1.732 177.809 176.000 0.127 0.000 0.974 72 Q CA 1.177 57.021 55.803 0.069 0.000 0.840 72 Q CB -0.661 28.106 28.738 0.047 0.000 0.898 72 Q HN 0.475 nan 8.270 nan 0.000 0.430 73 W N 0.331 121.649 121.300 0.030 0.000 2.338 73 W HA -0.219 4.443 4.660 0.005 0.000 0.304 73 W C 1.584 178.121 176.519 0.030 0.000 1.212 73 W CA 1.468 58.834 57.345 0.035 0.000 1.264 73 W CB -0.320 29.187 29.460 0.079 0.000 1.142 73 W HN 0.071 nan 8.180 nan 0.000 0.512 74 F N -0.165 119.919 119.950 0.223 0.000 2.234 74 F HA 0.027 4.556 4.527 0.004 0.000 0.296 74 F C 2.663 178.462 175.800 -0.002 0.000 1.089 74 F CA 1.677 59.766 58.000 0.148 0.000 1.343 74 F CB -1.108 38.048 39.000 0.260 0.000 1.040 74 F HN -0.234 nan 8.300 nan 0.000 0.498 75 R N 0.479 121.080 120.500 0.167 0.000 2.083 75 R HA -0.161 4.182 4.340 0.005 0.000 0.237 75 R C 2.050 178.321 176.300 -0.050 0.000 1.137 75 R CA 1.990 58.127 56.100 0.062 0.000 0.951 75 R CB -0.594 29.734 30.300 0.048 0.000 0.851 75 R HN 0.180 nan 8.270 nan 0.000 0.434 76 V N 0.096 119.935 119.914 -0.125 0.000 2.283 76 V HA -0.183 3.940 4.120 0.005 0.000 0.243 76 V C 2.347 178.229 176.094 -0.353 0.000 1.039 76 V CA 1.989 64.156 62.300 -0.223 0.000 1.016 76 V CB -0.472 31.211 31.823 -0.233 0.000 0.650 76 V HN 0.347 nan 8.190 nan 0.000 0.449 77 S N 0.195 115.568 115.700 -0.546 0.000 2.374 77 S HA -0.209 4.264 4.470 0.005 0.000 0.227 77 S C 1.919 176.225 174.600 -0.489 0.000 1.037 77 S CA 1.567 59.370 58.200 -0.661 0.000 1.024 77 S CB -0.479 62.099 63.200 -1.037 0.000 0.861 77 S HN 0.344 nan 8.310 nan 0.000 0.456 78 L N 1.739 122.779 121.223 -0.305 0.000 2.042 78 L HA -0.066 4.277 4.340 0.005 0.000 0.210 78 L C 2.413 179.154 176.870 -0.215 0.000 1.076 78 L CA 1.734 56.476 54.840 -0.163 0.000 0.749 78 L CB -0.647 41.423 42.059 0.019 0.000 0.893 78 L HN 0.218 nan 8.230 nan 0.000 0.432 79 R N -1.078 119.293 120.500 -0.214 0.000 2.090 79 R HA -0.118 4.225 4.340 0.005 0.000 0.228 79 R C 1.936 178.040 176.300 -0.327 0.000 1.110 79 R CA 1.212 57.186 56.100 -0.210 0.000 0.973 79 R CB -0.052 30.156 30.300 -0.154 0.000 0.869 79 R HN 0.405 nan 8.270 nan 0.000 0.440 80 N N 0.688 119.120 118.700 -0.445 0.000 2.244 80 N HA -0.127 4.616 4.740 0.005 0.000 0.183 80 N C 1.715 176.613 175.510 -1.019 0.000 1.016 80 N CA 0.937 53.585 53.050 -0.670 0.000 0.866 80 N CB -0.122 37.965 38.487 -0.668 0.000 0.980 80 N HN 0.234 nan 8.380 nan 0.000 0.430 81 L N 0.062 120.794 121.223 -0.818 0.000 2.093 81 L HA -0.096 4.247 4.340 0.005 0.000 0.208 81 L C 1.821 178.466 176.870 -0.375 0.000 1.085 81 L CA 0.314 54.714 54.840 -0.734 0.000 0.755 81 L CB -0.266 41.205 42.059 -0.980 0.000 0.904 81 L HN 0.092 nan 8.230 nan 0.000 0.435 82 L N 0.131 121.155 121.223 -0.331 0.000 2.034 82 L HA -0.237 4.107 4.340 0.005 0.000 0.217 82 L C 2.494 179.292 176.870 -0.120 0.000 1.077 82 L CA 2.314 57.036 54.840 -0.197 0.000 0.769 82 L CB -1.756 40.197 42.059 -0.177 0.000 0.890 82 L HN 0.290 nan 8.230 nan 0.000 0.435 83 G N -2.564 106.114 108.800 -0.203 0.000 2.394 83 G HA2 -0.270 3.694 3.960 0.005 0.000 0.215 83 G HA3 -0.270 3.694 3.960 0.005 0.000 0.215 83 G C 1.387 176.289 174.900 0.004 0.000 1.165 83 G CA 0.468 45.501 45.100 -0.111 0.000 0.784 83 G HN 0.333 nan 8.290 nan 0.000 0.535 84 Y N -0.412 119.795 120.300 -0.154 0.000 2.274 84 Y HA 0.020 4.572 4.550 0.003 0.000 0.290 84 Y C 1.867 177.563 175.900 -0.339 0.000 1.145 84 Y CA -0.065 57.871 58.100 -0.273 0.000 1.203 84 Y CB -0.675 37.563 38.460 -0.369 0.000 0.984 84 Y HN 0.339 nan 8.280 nan 0.000 0.533 85 Y N -0.281 120.057 120.300 0.064 0.000 2.507 85 Y HA 0.163 4.716 4.550 0.005 0.000 0.254 85 Y C 0.596 176.515 175.900 0.031 0.000 1.171 85 Y CA -0.386 57.750 58.100 0.059 0.000 1.238 85 Y CB -0.063 38.452 38.460 0.091 0.000 1.148 85 Y HN 0.083 nan 8.280 nan 0.000 0.525 86 N N 1.015 119.781 118.700 0.111 0.000 2.741 86 N HA -0.226 4.517 4.740 0.005 0.000 0.250 86 N C -0.658 174.896 175.510 0.073 0.000 1.115 86 N CA 0.830 53.922 53.050 0.069 0.000 0.724 86 N CB -1.093 37.431 38.487 0.063 0.000 1.090 86 N HN 0.540 nan 8.380 nan 0.000 0.558 87 Q N 0.496 120.337 119.800 0.068 0.000 2.259 87 Q HA 0.407 4.750 4.340 0.005 0.000 0.246 87 Q C 0.735 176.754 176.000 0.031 0.000 0.920 87 Q CA -0.241 55.594 55.803 0.053 0.000 0.895 87 Q CB 1.204 29.919 28.738 -0.038 0.000 1.220 87 Q HN 0.361 nan 8.270 nan 0.000 0.439 88 S N 0.806 116.546 115.700 0.066 0.000 2.707 88 S HA 0.718 5.191 4.470 0.005 0.000 0.276 88 S C 0.040 174.681 174.600 0.069 0.000 1.179 88 S CA -0.594 57.636 58.200 0.049 0.000 0.992 88 S CB 1.138 64.365 63.200 0.046 0.000 1.030 88 S HN 0.693 nan 8.310 nan 0.000 0.554 89 A N -0.128 122.720 122.820 0.046 0.000 2.292 89 A HA 0.611 4.934 4.320 0.005 0.000 0.265 89 A C 1.423 179.045 177.584 0.063 0.000 1.133 89 A CA -0.099 51.971 52.037 0.055 0.000 0.807 89 A CB -1.413 17.604 19.000 0.029 0.000 1.102 89 A HN 2.481 nan 8.150 nan 0.000 0.502 90 G N -2.027 106.806 108.800 0.055 0.000 2.153 90 G HA2 0.114 4.077 3.960 0.005 0.000 0.252 90 G HA3 0.114 4.077 3.960 0.005 0.000 0.252 90 G C 0.684 175.606 174.900 0.037 0.000 0.994 90 G CA 0.897 46.021 45.100 0.039 0.000 0.698 90 G HN 1.909 nan 8.290 nan 0.000 0.521 91 G N -1.186 107.656 108.800 0.070 0.000 2.511 91 G HA2 0.648 4.611 3.960 0.005 0.000 0.318 91 G HA3 0.648 4.611 3.960 0.005 0.000 0.318 91 G C -0.367 174.481 174.900 -0.087 0.000 1.210 91 G CA 0.463 45.562 45.100 -0.002 0.000 0.969 91 G HN 0.786 nan 8.290 nan 0.000 0.484 92 S N -0.140 115.386 115.700 -0.290 0.000 2.499 92 S HA 0.576 5.050 4.470 0.005 0.000 0.279 92 S C -0.745 173.482 174.600 -0.621 0.000 1.219 92 S CA -0.634 57.400 58.200 -0.277 0.000 1.062 92 S CB 0.107 63.198 63.200 -0.182 0.000 0.978 92 S HN 0.517 nan 8.310 nan 0.000 0.489 93 H N 1.675 120.739 119.070 -0.010 0.000 2.895 93 H HA 0.416 4.974 4.556 0.003 0.000 0.373 93 H C -0.820 174.500 175.328 -0.013 0.000 1.174 93 H CA -0.541 55.479 56.048 -0.046 0.000 1.144 93 H CB 1.995 31.779 29.762 0.035 0.000 1.793 93 H HN 0.434 nan 8.280 nan 0.000 0.551 94 T N 2.647 117.213 114.554 0.019 0.000 2.824 94 T HA 0.337 4.690 4.350 0.005 0.000 0.282 94 T C -0.746 174.041 174.700 0.146 0.000 0.993 94 T CA -0.608 61.532 62.100 0.067 0.000 0.967 94 T CB 1.434 70.301 68.868 -0.002 0.000 0.960 94 T HN 0.127 nan 8.240 nan 0.000 0.441 95 L N 3.516 124.920 121.223 0.301 0.000 2.356 95 L HA 0.568 4.911 4.340 0.005 0.000 0.277 95 L C -0.787 176.358 176.870 0.459 0.000 0.996 95 L CA -0.254 54.841 54.840 0.424 0.000 0.822 95 L CB 1.742 44.095 42.059 0.491 0.000 1.256 95 L HN 0.649 nan 8.230 nan 0.000 0.413 96 Q N 3.147 123.185 119.800 0.397 0.000 2.394 96 Q HA 0.606 4.949 4.340 0.005 0.000 0.273 96 Q C -1.430 174.737 176.000 0.279 0.000 1.089 96 Q CA -0.632 55.358 55.803 0.311 0.000 0.812 96 Q CB 2.879 31.707 28.738 0.151 0.000 1.353 96 Q HN 0.569 nan 8.270 nan 0.000 0.438 97 Q N 2.065 121.965 119.800 0.167 0.000 2.323 97 Q HA 0.571 4.914 4.340 0.005 0.000 0.271 97 Q C -1.639 174.263 176.000 -0.164 0.000 1.048 97 Q CA -0.447 55.290 55.803 -0.110 0.000 0.792 97 Q CB 1.742 30.476 28.738 -0.007 0.000 1.280 97 Q HN 0.620 nan 8.270 nan 0.000 0.441 98 M N 2.560 122.003 119.600 -0.261 0.000 2.190 98 M HA 0.427 4.910 4.480 0.005 0.000 0.312 98 M C -1.082 175.200 176.300 -0.029 0.000 0.990 98 M CA -0.478 54.688 55.300 -0.223 0.000 0.927 98 M CB 2.176 34.529 32.600 -0.412 0.000 1.571 98 M HN 0.695 nan 8.290 nan 0.000 0.427 99 S N 2.002 117.795 115.700 0.155 0.000 2.541 99 S HA 1.041 5.514 4.470 0.005 0.000 0.271 99 S C -0.573 174.280 174.600 0.421 0.000 1.133 99 S CA -0.237 58.114 58.200 0.251 0.000 0.876 99 S CB 2.512 65.816 63.200 0.173 0.000 1.105 99 S HN 1.142 nan 8.310 nan 0.000 0.470 100 G N -0.120 108.968 108.800 0.481 0.000 2.356 100 G HA2 0.422 4.385 3.960 0.005 0.000 0.288 100 G HA3 0.422 4.385 3.960 0.005 0.000 0.288 100 G C -0.839 174.363 174.900 0.503 0.000 1.302 100 G CA -0.162 45.254 45.100 0.527 0.000 0.887 100 G HN 2.067 nan 8.290 nan 0.000 0.521 101 c N -0.909 117.934 118.600 0.405 0.000 2.634 101 c HA 0.865 5.438 4.570 0.005 0.000 0.313 101 c C -1.003 173.280 174.090 0.322 0.000 1.198 101 c CA -1.243 55.292 56.329 0.344 0.000 1.605 101 c CB 1.625 44.258 42.510 0.206 0.000 2.196 101 c HN 0.681 nan 8.230 nan 0.000 0.486 102 D N 1.763 122.358 120.400 0.324 0.000 2.256 102 D HA 0.573 5.216 4.640 0.005 0.000 0.240 102 D C -0.485 175.905 176.300 0.151 0.000 1.062 102 D CA -0.005 54.145 54.000 0.251 0.000 0.832 102 D CB 1.527 42.516 40.800 0.315 0.000 1.135 102 D HN 0.584 nan 8.370 nan 0.000 0.484 103 L N 2.036 123.330 121.223 0.119 0.000 2.289 103 L HA 0.507 4.850 4.340 0.005 0.000 0.285 103 L C 1.380 178.254 176.870 0.007 0.000 1.049 103 L CA -0.700 54.188 54.840 0.081 0.000 0.804 103 L CB 1.477 43.593 42.059 0.096 0.000 1.195 103 L HN 0.326 nan 8.230 nan 0.000 0.428 104 G N 0.359 109.152 108.800 -0.012 0.000 2.588 104 G HA2 0.071 4.034 3.960 0.005 0.000 0.278 104 G HA3 0.071 4.034 3.960 0.005 0.000 0.278 104 G C 0.970 175.751 174.900 -0.198 0.000 1.307 104 G CA 0.105 45.160 45.100 -0.076 0.000 1.016 104 G HN 0.649 nan 8.290 nan 0.000 0.503 105 S N -0.440 115.139 115.700 -0.202 0.000 2.400 105 S HA -0.192 4.281 4.470 0.005 0.000 0.232 105 S C 1.904 176.284 174.600 -0.365 0.000 1.025 105 S CA 2.241 60.269 58.200 -0.288 0.000 0.993 105 S CB -0.454 62.642 63.200 -0.173 0.000 0.808 105 S HN 0.673 nan 8.310 nan 0.000 0.478 106 D N -1.902 118.388 120.400 -0.184 0.000 2.317 106 D HA -0.073 4.570 4.640 0.005 0.000 0.211 106 D C 0.681 177.063 176.300 0.136 0.000 0.966 106 D CA 0.526 54.508 54.000 -0.031 0.000 0.876 106 D CB -0.653 40.184 40.800 0.062 0.000 0.927 106 D HN 0.742 nan 8.370 nan 0.000 0.519 107 W N -0.630 120.713 121.300 0.071 0.000 0.877 107 W HA -0.183 4.480 4.660 0.005 0.000 0.234 107 W C 0.291 176.881 176.519 0.117 0.000 0.977 107 W CA -0.377 57.028 57.345 0.100 0.000 0.365 107 W CB -1.352 28.201 29.460 0.155 0.000 1.982 107 W HN -0.133 nan 8.180 nan 0.000 1.041 108 R N 1.197 121.846 120.500 0.249 0.000 2.528 108 R HA 0.483 4.826 4.340 0.005 0.000 0.271 108 R C 0.179 176.557 176.300 0.129 0.000 1.056 108 R CA -0.999 55.210 56.100 0.183 0.000 1.117 108 R CB 0.551 30.921 30.300 0.117 0.000 1.085 108 R HN -0.060 nan 8.270 nan 0.000 0.530 109 L N 2.761 124.053 121.223 0.114 0.000 2.628 109 L HA -0.088 4.255 4.340 0.005 0.000 0.274 109 L C 0.424 177.327 176.870 0.055 0.000 1.209 109 L CA 0.597 55.488 54.840 0.086 0.000 0.930 109 L CB 0.369 42.469 42.059 0.069 0.000 1.183 109 L HN 0.645 nan 8.230 nan 0.000 0.492 110 L N 5.355 126.609 121.223 0.052 0.000 2.425 110 L HA 0.402 4.745 4.340 0.005 0.000 0.215 110 L C 0.686 177.556 176.870 -0.000 0.000 1.065 110 L CA 0.957 55.813 54.840 0.027 0.000 0.842 110 L CB -0.250 41.828 42.059 0.031 0.000 1.033 110 L HN 0.944 nan 8.230 nan 0.000 0.474 111 R N -2.230 118.268 120.500 -0.004 0.000 2.765 111 R HA 0.575 4.919 4.340 0.005 0.000 0.277 111 R C -0.850 175.365 176.300 -0.142 0.000 1.028 111 R CA -0.464 55.569 56.100 -0.112 0.000 0.860 111 R CB 0.021 30.192 30.300 -0.215 0.000 1.270 111 R HN -0.056 nan 8.270 nan 0.000 0.484 112 G N 0.222 108.891 108.800 -0.218 0.000 2.471 112 G HA2 0.692 4.655 3.960 0.005 0.000 0.332 112 G HA3 0.692 4.655 3.960 0.005 0.000 0.332 112 G C -1.673 173.022 174.900 -0.341 0.000 1.176 112 G CA -0.773 44.262 45.100 -0.108 0.000 0.949 112 G HN 0.385 nan 8.290 nan 0.000 0.488 113 Y N -0.965 119.412 120.300 0.128 0.000 2.492 113 Y HA 0.635 5.188 4.550 0.005 0.000 0.346 113 Y C -0.521 175.449 175.900 0.116 0.000 0.997 113 Y CA -0.881 57.287 58.100 0.113 0.000 1.025 113 Y CB 2.917 41.449 38.460 0.119 0.000 1.263 113 Y HN 0.492 nan 8.280 nan 0.000 0.454 114 L N 3.252 124.616 121.223 0.235 0.000 2.676 114 L HA 0.439 4.782 4.340 0.005 0.000 0.262 114 L C -1.540 175.444 176.870 0.189 0.000 0.965 114 L CA -0.085 54.840 54.840 0.140 0.000 0.920 114 L CB 1.505 43.609 42.059 0.074 0.000 1.260 114 L HN 0.705 nan 8.230 nan 0.000 0.422 115 Q N 3.218 123.060 119.800 0.070 0.000 2.345 115 Q HA 0.665 5.009 4.340 0.005 0.000 0.268 115 Q C -1.605 174.362 176.000 -0.054 0.000 1.054 115 Q CA -0.586 55.294 55.803 0.127 0.000 0.835 115 Q CB 2.869 31.663 28.738 0.093 0.000 1.339 115 Q HN 0.492 nan 8.270 nan 0.000 0.447 116 F N 0.289 120.386 119.950 0.245 0.000 2.563 116 F HA 0.764 5.293 4.527 0.004 0.000 0.316 116 F C -0.397 175.550 175.800 0.245 0.000 1.076 116 F CA -0.758 57.395 58.000 0.255 0.000 0.921 116 F CB 2.093 41.280 39.000 0.313 0.000 1.209 116 F HN 0.538 nan 8.300 nan 0.000 0.462 117 A N 2.139 125.203 122.820 0.406 0.000 2.393 117 A HA 0.673 4.996 4.320 0.005 0.000 0.306 117 A C -2.366 175.402 177.584 0.306 0.000 1.050 117 A CA -0.563 51.661 52.037 0.313 0.000 0.724 117 A CB 0.991 20.101 19.000 0.183 0.000 1.248 117 A HN 0.654 nan 8.150 nan 0.000 0.424 118 Y N 1.717 122.077 120.300 0.100 0.000 2.364 118 Y HA 0.423 4.977 4.550 0.007 0.000 0.340 118 Y C 0.512 176.407 175.900 -0.009 0.000 0.975 118 Y CA -0.705 57.380 58.100 -0.024 0.000 1.089 118 Y CB 1.109 39.455 38.460 -0.191 0.000 1.192 118 Y HN 0.908 nan 8.280 nan 0.000 0.454 119 E N 3.920 123.782 120.200 -0.563 0.000 2.403 119 E HA -0.271 4.082 4.350 0.005 0.000 0.241 119 E C 1.083 177.587 176.600 -0.161 0.000 1.201 119 E CA 1.266 57.414 56.400 -0.420 0.000 0.721 119 E CB -1.642 27.741 29.700 -0.528 0.000 1.245 119 E HN 1.256 nan 8.360 nan 0.000 0.392 120 G N 0.101 108.864 108.800 -0.062 0.000 2.179 120 G HA2 -0.385 3.578 3.960 0.005 0.000 0.260 120 G HA3 -0.385 3.578 3.960 0.005 0.000 0.260 120 G C 0.254 175.171 174.900 0.029 0.000 0.977 120 G CA 0.569 45.666 45.100 -0.006 0.000 0.641 120 G HN 0.418 nan 8.290 nan 0.000 0.533 121 R N 0.988 121.520 120.500 0.053 0.000 2.532 121 R HA 0.400 4.743 4.340 0.005 0.000 0.295 121 R C -0.611 175.793 176.300 0.173 0.000 0.968 121 R CA -0.729 55.430 56.100 0.098 0.000 0.916 121 R CB 0.627 30.985 30.300 0.097 0.000 1.124 121 R HN 0.149 nan 8.270 nan 0.000 0.463 122 D N 3.142 123.637 120.400 0.159 0.000 2.571 122 D HA -0.138 4.505 4.640 0.005 0.000 0.231 122 D C -0.084 176.383 176.300 0.277 0.000 1.133 122 D CA 0.926 55.045 54.000 0.198 0.000 0.862 122 D CB 0.686 41.572 40.800 0.143 0.000 1.179 122 D HN 0.562 nan 8.370 nan 0.000 0.474 123 Y N 2.242 122.648 120.300 0.177 0.000 2.972 123 Y HA 0.368 4.919 4.550 0.003 0.000 0.229 123 Y C 0.032 175.998 175.900 0.109 0.000 0.980 123 Y CA -0.049 58.145 58.100 0.157 0.000 1.475 123 Y CB 0.768 39.340 38.460 0.187 0.000 1.459 123 Y HN 0.400 nan 8.280 nan 0.000 0.460 124 I N 0.990 121.750 120.570 0.317 0.000 2.752 124 I HA 0.668 4.841 4.170 0.005 0.000 0.295 124 I C -1.755 174.632 176.117 0.449 0.000 1.219 124 I CA -0.991 60.428 61.300 0.198 0.000 1.030 124 I CB 2.045 40.000 38.000 -0.075 0.000 1.259 124 I HN 0.211 nan 8.210 nan 0.000 0.423 125 A N 6.326 129.420 122.820 0.455 0.000 2.449 125 A HA 0.675 4.998 4.320 0.005 0.000 0.302 125 A C -1.649 176.307 177.584 0.621 0.000 1.048 125 A CA -0.536 51.797 52.037 0.494 0.000 0.708 125 A CB 1.675 20.853 19.000 0.297 0.000 1.274 125 A HN 0.612 nan 8.150 nan 0.000 0.410 126 L N 2.334 123.839 121.223 0.470 0.000 2.360 126 L HA 0.264 4.607 4.340 0.005 0.000 0.276 126 L C 0.205 177.046 176.870 -0.047 0.000 1.121 126 L CA -0.009 54.785 54.840 -0.076 0.000 0.845 126 L CB -0.029 41.857 42.059 -0.288 0.000 1.143 126 L HN 0.724 nan 8.230 nan 0.000 0.452 127 N N 2.940 121.574 118.700 -0.109 0.000 2.317 127 N HA -0.043 4.700 4.740 0.005 0.000 0.245 127 N C 0.745 176.193 175.510 -0.103 0.000 1.294 127 N CA 0.026 53.039 53.050 -0.061 0.000 0.924 127 N CB 0.382 38.840 38.487 -0.049 0.000 1.186 127 N HN 0.744 nan 8.380 nan 0.000 0.495 128 E N 0.166 120.315 120.200 -0.085 0.000 2.265 128 E HA -0.195 4.158 4.350 0.005 0.000 0.196 128 E C 0.260 176.802 176.600 -0.095 0.000 0.996 128 E CA 1.150 57.486 56.400 -0.107 0.000 0.832 128 E CB 0.038 29.683 29.700 -0.091 0.000 0.756 128 E HN 0.527 nan 8.360 nan 0.000 0.491 129 D N 0.538 120.886 120.400 -0.087 0.000 2.363 129 D HA -0.157 4.486 4.640 0.005 0.000 0.220 129 D C 1.010 177.254 176.300 -0.093 0.000 0.994 129 D CA 0.333 54.287 54.000 -0.076 0.000 0.890 129 D CB -0.477 40.287 40.800 -0.060 0.000 0.906 129 D HN 0.408 nan 8.370 nan 0.000 0.530 130 L N -1.260 119.883 121.223 -0.133 0.000 3.839 130 L HA -0.304 4.039 4.340 0.005 0.000 0.416 130 L C 0.928 177.701 176.870 -0.163 0.000 1.195 130 L CA 0.947 55.698 54.840 -0.149 0.000 0.946 130 L CB -1.859 40.159 42.059 -0.069 0.000 1.891 130 L HN 0.199 nan 8.230 nan 0.000 0.963 131 K N -1.476 118.804 120.400 -0.200 0.000 2.548 131 K HA 0.205 4.528 4.320 0.005 0.000 0.209 131 K C 0.807 177.258 176.600 -0.248 0.000 1.420 131 K CA 0.824 57.014 56.287 -0.163 0.000 0.985 131 K CB 1.169 33.628 32.500 -0.069 0.000 1.249 131 K HN 0.437 nan 8.250 nan 0.000 0.557 132 T N -1.486 112.879 114.554 -0.314 0.000 2.907 132 T HA 0.566 4.919 4.350 0.005 0.000 0.292 132 T C -1.469 173.036 174.700 -0.325 0.000 1.043 132 T CA -0.790 61.164 62.100 -0.243 0.000 1.003 132 T CB 1.268 70.107 68.868 -0.049 0.000 1.084 132 T HN 0.134 nan 8.240 nan 0.000 0.483 133 W N 0.556 121.920 121.300 0.106 0.000 2.627 133 W HA 0.588 5.252 4.660 0.006 0.000 0.339 133 W C -0.084 176.472 176.519 0.062 0.000 1.058 133 W CA -0.787 56.626 57.345 0.112 0.000 1.223 133 W CB 1.866 31.416 29.460 0.150 0.000 1.389 133 W HN 0.577 nan 8.180 nan 0.000 0.541 134 T N 2.433 117.185 114.554 0.330 0.000 2.758 134 T HA 0.627 4.980 4.350 0.005 0.000 0.285 134 T C -0.184 174.603 174.700 0.146 0.000 0.981 134 T CA -0.374 61.838 62.100 0.186 0.000 0.965 134 T CB 0.601 69.552 68.868 0.139 0.000 0.927 134 T HN 0.486 nan 8.240 nan 0.000 0.448 135 A N 2.163 125.004 122.820 0.036 0.000 2.312 135 A HA 0.790 5.113 4.320 0.005 0.000 0.328 135 A C 1.273 178.804 177.584 -0.088 0.000 1.158 135 A CA -0.495 51.481 52.037 -0.103 0.000 0.821 135 A CB 0.706 19.579 19.000 -0.212 0.000 1.170 135 A HN 0.917 nan 8.150 nan 0.000 0.490 136 A N 1.244 123.988 122.820 -0.127 0.000 1.970 136 A HA 0.334 4.657 4.320 0.005 0.000 0.216 136 A C 0.675 178.236 177.584 -0.038 0.000 1.170 136 A CA 1.813 53.829 52.037 -0.035 0.000 0.645 136 A CB -0.310 18.706 19.000 0.026 0.000 0.816 136 A HN 1.004 nan 8.150 nan 0.000 0.447 137 D N -4.839 115.503 120.400 -0.097 0.000 2.677 137 D HA 0.286 4.929 4.640 0.005 0.000 0.298 137 D C 0.464 176.684 176.300 -0.132 0.000 1.250 137 D CA -0.455 53.505 54.000 -0.065 0.000 0.888 137 D CB -0.006 40.804 40.800 0.016 0.000 1.397 137 D HN -0.135 nan 8.370 nan 0.000 0.461 138 M N 0.915 120.451 119.600 -0.108 0.000 2.110 138 M HA -0.104 4.379 4.480 0.005 0.000 0.257 138 M C 1.968 178.122 176.300 -0.243 0.000 1.071 138 M CA 3.139 58.348 55.300 -0.152 0.000 1.096 138 M CB -0.861 31.666 32.600 -0.122 0.000 1.300 138 M HN 0.634 nan 8.290 nan 0.000 0.411 139 A N -0.569 122.087 122.820 -0.273 0.000 1.940 139 A HA -0.064 4.259 4.320 0.005 0.000 0.219 139 A C 2.310 179.624 177.584 -0.450 0.000 1.176 139 A CA 2.170 53.957 52.037 -0.416 0.000 0.631 139 A CB -1.477 17.130 19.000 -0.654 0.000 0.814 139 A HN 0.694 nan 8.150 nan 0.000 0.446 140 A N -1.470 121.047 122.820 -0.506 0.000 2.076 140 A HA -0.195 4.128 4.320 0.005 0.000 0.220 140 A C 2.069 179.313 177.584 -0.568 0.000 1.160 140 A CA 1.680 53.222 52.037 -0.825 0.000 0.653 140 A CB -0.435 18.029 19.000 -0.894 0.000 0.801 140 A HN 0.494 nan 8.150 nan 0.000 0.455 141 Q N 0.092 119.647 119.800 -0.410 0.000 2.077 141 Q HA -0.188 4.155 4.340 0.005 0.000 0.206 141 Q C 2.082 177.852 176.000 -0.383 0.000 0.989 141 Q CA 1.813 57.420 55.803 -0.327 0.000 0.853 141 Q CB -0.494 28.096 28.738 -0.246 0.000 0.907 141 Q HN 0.814 nan 8.270 nan 0.000 0.418 142 I N 0.110 120.387 120.570 -0.489 0.000 2.248 142 I HA -0.299 3.875 4.170 0.005 0.000 0.248 142 I C 2.031 177.829 176.117 -0.532 0.000 1.107 142 I CA 1.533 62.491 61.300 -0.570 0.000 1.373 142 I CB -0.616 36.799 38.000 -0.976 0.000 1.055 142 I HN 0.151 nan 8.210 nan 0.000 0.418 143 T N -0.016 114.187 114.554 -0.584 0.000 2.851 143 T HA -0.113 4.240 4.350 0.005 0.000 0.262 143 T C 1.997 176.227 174.700 -0.783 0.000 1.043 143 T CA 0.959 62.623 62.100 -0.726 0.000 1.140 143 T CB -0.200 68.185 68.868 -0.806 0.000 0.872 143 T HN 0.259 nan 8.240 nan 0.000 0.446 144 R N 1.062 121.212 120.500 -0.583 0.000 2.091 144 R HA -0.012 4.331 4.340 0.005 0.000 0.238 144 R C 2.550 178.756 176.300 -0.158 0.000 1.136 144 R CA 1.347 57.224 56.100 -0.372 0.000 0.959 144 R CB -0.042 30.130 30.300 -0.214 0.000 0.856 144 R HN 0.254 nan 8.270 nan 0.000 0.437 145 R N 0.158 120.561 120.500 -0.161 0.000 2.070 145 R HA -0.148 4.196 4.340 0.005 0.000 0.233 145 R C 2.377 178.670 176.300 -0.013 0.000 1.137 145 R CA 1.877 57.938 56.100 -0.065 0.000 0.945 145 R CB -0.295 29.947 30.300 -0.096 0.000 0.845 145 R HN 0.193 nan 8.270 nan 0.000 0.430 146 K N -0.128 120.233 120.400 -0.064 0.000 2.103 146 K HA -0.191 4.132 4.320 0.005 0.000 0.207 146 K C 1.635 178.382 176.600 0.245 0.000 1.048 146 K CA 1.471 57.786 56.287 0.047 0.000 0.930 146 K CB -0.054 32.444 32.500 -0.003 0.000 0.716 146 K HN 0.158 nan 8.250 nan 0.000 0.444 147 W N 1.633 122.882 121.300 -0.084 0.000 2.453 147 W HA 0.049 4.714 4.660 0.007 0.000 0.289 147 W C 1.912 178.527 176.519 0.160 0.000 1.215 147 W CA 0.550 57.879 57.345 -0.026 0.000 1.297 147 W CB -0.664 28.597 29.460 -0.332 0.000 1.113 147 W HN 0.221 nan 8.180 nan 0.000 0.551 148 E N 0.006 120.436 120.200 0.383 0.000 2.058 148 E HA -0.261 4.092 4.350 0.005 0.000 0.194 148 E C 2.010 178.740 176.600 0.217 0.000 0.997 148 E CA 1.811 58.407 56.400 0.327 0.000 0.801 148 E CB -0.305 29.538 29.700 0.239 0.000 0.746 148 E HN 0.375 nan 8.360 nan 0.000 0.450 149 Q N -0.258 119.641 119.800 0.166 0.000 2.230 149 Q HA -0.077 4.266 4.340 0.005 0.000 0.202 149 Q C 2.147 178.217 176.000 0.117 0.000 0.963 149 Q CA 1.378 57.250 55.803 0.115 0.000 0.866 149 Q CB 0.155 28.940 28.738 0.078 0.000 0.931 149 Q HN 0.227 nan 8.270 nan 0.000 0.452 150 S N -0.973 114.817 115.700 0.150 0.000 2.558 150 S HA 0.142 4.616 4.470 0.005 0.000 0.217 150 S C 1.376 176.047 174.600 0.117 0.000 0.975 150 S CA 0.240 58.511 58.200 0.117 0.000 0.912 150 S CB 0.230 63.499 63.200 0.114 0.000 0.776 150 S HN 0.431 nan 8.310 nan 0.000 0.526 151 G N 1.369 110.270 108.800 0.169 0.000 2.366 151 G HA2 -0.184 3.779 3.960 0.005 0.000 0.299 151 G HA3 -0.184 3.779 3.960 0.005 0.000 0.299 151 G C 0.873 175.884 174.900 0.185 0.000 1.020 151 G CA 0.304 45.513 45.100 0.181 0.000 1.026 151 G HN 1.094 nan 8.290 nan 0.000 0.512 152 A N -0.209 122.748 122.820 0.229 0.000 1.972 152 A HA 0.278 4.601 4.320 0.005 0.000 0.219 152 A C 2.849 180.636 177.584 0.338 0.000 1.169 152 A CA 2.254 54.380 52.037 0.148 0.000 0.635 152 A CB -0.654 18.289 19.000 -0.095 0.000 0.810 152 A HN 1.930 nan 8.150 nan 0.000 0.446 153 A N 0.436 123.571 122.820 0.525 0.000 1.917 153 A HA -0.241 4.082 4.320 0.005 0.000 0.219 153 A C 1.853 179.560 177.584 0.205 0.000 1.182 153 A CA 1.743 54.000 52.037 0.366 0.000 0.633 153 A CB -0.607 18.389 19.000 -0.007 0.000 0.819 153 A HN 0.638 nan 8.150 nan 0.000 0.448 154 E N -0.783 119.499 120.200 0.137 0.000 2.147 154 E HA -0.295 4.058 4.350 0.005 0.000 0.199 154 E C 1.937 178.569 176.600 0.053 0.000 1.005 154 E CA 1.486 57.932 56.400 0.077 0.000 0.810 154 E CB -0.647 29.092 29.700 0.064 0.000 0.736 154 E HN 0.908 nan 8.360 nan 0.000 0.460 155 H N 0.445 119.474 119.070 -0.069 0.000 2.326 155 H HA -0.133 4.426 4.556 0.005 0.000 0.301 155 H C 1.822 177.050 175.328 -0.166 0.000 1.081 155 H CA 1.491 57.428 56.048 -0.184 0.000 1.334 155 H CB -0.173 29.377 29.762 -0.352 0.000 1.385 155 H HN 0.177 nan 8.280 nan 0.000 0.504 156 Y N 1.337 121.709 120.300 0.120 0.000 2.181 156 Y HA -0.173 4.381 4.550 0.006 0.000 0.288 156 Y C 2.970 178.911 175.900 0.068 0.000 1.146 156 Y CA 1.550 59.714 58.100 0.106 0.000 1.164 156 Y CB -0.462 38.105 38.460 0.179 0.000 0.982 156 Y HN 0.158 nan 8.280 nan 0.000 0.515 157 K N 0.568 121.068 120.400 0.165 0.000 2.034 157 K HA -0.280 4.043 4.320 0.005 0.000 0.214 157 K C 2.324 178.950 176.600 0.044 0.000 1.051 157 K CA 1.724 58.059 56.287 0.080 0.000 0.931 157 K CB -0.490 32.031 32.500 0.035 0.000 0.715 157 K HN 0.251 nan 8.250 nan 0.000 0.446 158 A N 0.200 123.014 122.820 -0.010 0.000 1.883 158 A HA -0.227 4.096 4.320 0.005 0.000 0.217 158 A C 2.151 179.731 177.584 -0.006 0.000 1.186 158 A CA 1.809 53.825 52.037 -0.035 0.000 0.624 158 A CB -1.128 17.820 19.000 -0.087 0.000 0.822 158 A HN 0.645 nan 8.150 nan 0.000 0.444 159 Y N 0.158 120.379 120.300 -0.131 0.000 2.097 159 Y HA -0.203 4.350 4.550 0.005 0.000 0.282 159 Y C 1.939 177.875 175.900 0.060 0.000 1.152 159 Y CA 2.003 60.075 58.100 -0.046 0.000 1.136 159 Y CB -0.465 37.960 38.460 -0.058 0.000 0.975 159 Y HN 0.186 nan 8.280 nan 0.000 0.498 160 L N 0.797 122.103 121.223 0.140 0.000 2.081 160 L HA -0.235 4.108 4.340 0.005 0.000 0.212 160 L C 2.187 179.049 176.870 -0.012 0.000 1.080 160 L CA 2.127 57.009 54.840 0.070 0.000 0.754 160 L CB -0.811 41.352 42.059 0.174 0.000 0.893 160 L HN 0.371 nan 8.230 nan 0.000 0.433 161 E N -1.823 118.375 120.200 -0.003 0.000 2.400 161 E HA 0.088 4.441 4.350 0.005 0.000 0.195 161 E C 1.725 178.313 176.600 -0.020 0.000 1.012 161 E CA 0.485 56.883 56.400 -0.002 0.000 0.875 161 E CB 0.087 29.790 29.700 0.005 0.000 0.859 161 E HN 0.525 nan 8.360 nan 0.000 0.498 162 G N 1.114 109.885 108.800 -0.048 0.000 2.766 162 G HA2 -0.099 3.864 3.960 0.005 0.000 0.206 162 G HA3 -0.099 3.864 3.960 0.005 0.000 0.206 162 G C 1.054 175.925 174.900 -0.048 0.000 2.072 162 G CA -0.021 45.055 45.100 -0.040 0.000 0.798 162 G HN 0.080 nan 8.290 nan 0.000 0.703 163 E N -0.677 119.506 120.200 -0.028 0.000 2.108 163 E HA -0.264 4.089 4.350 0.005 0.000 0.203 163 E C 2.452 179.090 176.600 0.063 0.000 1.022 163 E CA 1.712 58.172 56.400 0.100 0.000 0.823 163 E CB -0.356 29.451 29.700 0.178 0.000 0.744 163 E HN 0.339 nan 8.360 nan 0.000 0.456 164 c N -0.421 117.947 118.600 -0.386 0.000 2.398 164 c HA -0.147 4.426 4.570 0.005 0.000 0.276 164 c C 2.677 176.786 174.090 0.031 0.000 1.222 164 c CA 1.173 57.339 56.329 -0.271 0.000 1.746 164 c CB -0.935 41.323 42.510 -0.420 0.000 2.039 164 c HN 0.381 nan 8.230 nan 0.000 0.470 165 V N 1.476 121.399 119.914 0.015 0.000 2.407 165 V HA -0.207 3.917 4.120 0.005 0.000 0.248 165 V C 2.440 178.624 176.094 0.150 0.000 1.055 165 V CA 2.560 64.920 62.300 0.100 0.000 1.049 165 V CB -0.800 31.077 31.823 0.092 0.000 0.662 165 V HN 0.831 nan 8.190 nan 0.000 0.455 166 E N -1.494 118.730 120.200 0.041 0.000 2.230 166 E HA -0.188 4.165 4.350 0.005 0.000 0.192 166 E C 1.921 178.379 176.600 -0.236 0.000 0.987 166 E CA 0.939 57.276 56.400 -0.106 0.000 0.841 166 E CB -0.427 29.122 29.700 -0.252 0.000 0.783 166 E HN 0.643 nan 8.360 nan 0.000 0.481 167 W N 0.468 121.675 121.300 -0.155 0.000 2.494 167 W HA 0.103 4.767 4.660 0.006 0.000 0.286 167 W C 1.972 178.151 176.519 -0.567 0.000 1.218 167 W CA 0.033 57.138 57.345 -0.401 0.000 1.313 167 W CB -0.308 28.999 29.460 -0.255 0.000 1.105 167 W HN 0.137 nan 8.180 nan 0.000 0.561 168 L N 0.419 121.649 121.223 0.011 0.000 1.990 168 L HA -0.273 4.070 4.340 0.005 0.000 0.213 168 L C 2.139 178.923 176.870 -0.144 0.000 1.072 168 L CA 2.267 57.109 54.840 0.004 0.000 0.755 168 L CB -1.507 40.586 42.059 0.057 0.000 0.889 168 L HN 0.069 nan 8.230 nan 0.000 0.432 169 H N -1.049 117.944 119.070 -0.128 0.000 2.357 169 H HA -0.173 4.386 4.556 0.005 0.000 0.296 169 H C 2.455 177.625 175.328 -0.264 0.000 1.108 169 H CA 2.135 58.066 56.048 -0.195 0.000 1.273 169 H CB -0.051 29.580 29.762 -0.219 0.000 1.367 169 H HN 0.210 nan 8.280 nan 0.000 0.498 170 R N 0.062 120.426 120.500 -0.227 0.000 2.070 170 R HA -0.158 4.186 4.340 0.005 0.000 0.233 170 R C 1.773 177.957 176.300 -0.193 0.000 1.137 170 R CA 1.727 57.647 56.100 -0.301 0.000 0.945 170 R CB -0.446 29.555 30.300 -0.499 0.000 0.845 170 R HN 0.401 nan 8.270 nan 0.000 0.430 171 Y N 0.629 120.892 120.300 -0.061 0.000 2.242 171 Y HA -0.115 4.438 4.550 0.005 0.000 0.291 171 Y C 2.282 177.948 175.900 -0.390 0.000 1.137 171 Y CA 0.600 58.605 58.100 -0.159 0.000 1.181 171 Y CB -0.752 37.609 38.460 -0.165 0.000 0.989 171 Y HN 0.012 nan 8.280 nan 0.000 0.527 172 L N -0.042 121.061 121.223 -0.200 0.000 2.275 172 L HA -0.173 4.170 4.340 0.005 0.000 0.215 172 L C 2.419 179.124 176.870 -0.275 0.000 1.119 172 L CA 1.343 56.001 54.840 -0.304 0.000 0.790 172 L CB -0.306 41.582 42.059 -0.286 0.000 0.919 172 L HN 0.127 nan 8.230 nan 0.000 0.443 173 K N 0.115 120.387 120.400 -0.213 0.000 2.137 173 K HA -0.074 4.249 4.320 0.005 0.000 0.202 173 K C 1.661 178.168 176.600 -0.154 0.000 1.052 173 K CA 1.271 57.452 56.287 -0.176 0.000 0.961 173 K CB 0.059 32.466 32.500 -0.155 0.000 0.741 173 K HN 0.316 nan 8.250 nan 0.000 0.452 174 N N -1.125 117.492 118.700 -0.139 0.000 2.409 174 N HA -0.017 4.726 4.740 0.005 0.000 0.179 174 N C 0.807 176.187 175.510 -0.217 0.000 1.032 174 N CA 0.728 53.735 53.050 -0.071 0.000 0.898 174 N CB 0.414 38.963 38.487 0.104 0.000 0.971 174 N HN 0.263 nan 8.380 nan 0.000 0.441 175 G N -0.489 107.947 108.800 -0.607 0.000 3.969 175 G HA2 -0.006 3.957 3.960 0.005 0.000 0.291 175 G HA3 -0.006 3.957 3.960 0.005 0.000 0.291 175 G C 0.564 175.082 174.900 -0.636 0.000 1.016 175 G CA -0.335 44.096 45.100 -1.116 0.000 0.819 175 G HN 0.041 nan 8.290 nan 0.000 0.493 176 N N 1.784 120.276 118.700 -0.346 0.000 2.025 176 N HA -0.134 4.609 4.740 0.005 0.000 0.194 176 N C 2.443 177.897 175.510 -0.093 0.000 1.044 176 N CA 2.219 55.156 53.050 -0.189 0.000 0.851 176 N CB -0.054 38.365 38.487 -0.113 0.000 1.036 176 N HN 0.229 nan 8.380 nan 0.000 0.422 177 A N -1.063 121.719 122.820 -0.063 0.000 1.929 177 A HA -0.052 4.271 4.320 0.005 0.000 0.216 177 A C 2.269 179.870 177.584 0.027 0.000 1.176 177 A CA 1.913 53.949 52.037 -0.001 0.000 0.628 177 A CB -1.070 17.935 19.000 0.009 0.000 0.816 177 A HN 0.443 nan 8.150 nan 0.000 0.444 178 T N 0.579 115.141 114.554 0.012 0.000 2.788 178 T HA -0.090 4.263 4.350 0.005 0.000 0.268 178 T C 1.767 176.549 174.700 0.137 0.000 1.044 178 T CA 1.519 63.679 62.100 0.100 0.000 1.139 178 T CB -0.355 68.644 68.868 0.219 0.000 0.867 178 T HN 0.365 nan 8.240 nan 0.000 0.454 179 L N 0.366 121.631 121.223 0.071 0.000 2.056 179 L HA 0.068 4.411 4.340 0.005 0.000 0.207 179 L C 2.315 179.294 176.870 0.182 0.000 1.078 179 L CA 0.917 55.846 54.840 0.148 0.000 0.749 179 L CB -0.473 41.620 42.059 0.056 0.000 0.901 179 L HN 0.224 nan 8.230 nan 0.000 0.433 180 L N -0.147 121.153 121.223 0.128 0.000 2.549 180 L HA -0.091 4.252 4.340 0.005 0.000 0.229 180 L C 1.526 178.490 176.870 0.156 0.000 1.158 180 L CA 0.064 54.981 54.840 0.128 0.000 0.842 180 L CB -0.476 41.639 42.059 0.093 0.000 0.952 180 L HN 0.272 nan 8.230 nan 0.000 0.452 181 R N 1.812 122.425 120.500 0.189 0.000 2.585 181 R HA -0.006 4.337 4.340 0.005 0.000 0.275 181 R C -0.342 176.138 176.300 0.300 0.000 1.018 181 R CA 0.508 56.728 56.100 0.200 0.000 1.072 181 R CB 0.481 30.876 30.300 0.159 0.000 0.953 181 R HN 0.065 nan 8.270 nan 0.000 0.419 182 T N 0.564 115.268 114.554 0.250 0.000 2.856 182 T HA 0.349 4.702 4.350 0.005 0.000 0.283 182 T C -0.811 174.057 174.700 0.279 0.000 1.008 182 T CA -1.064 61.227 62.100 0.319 0.000 0.997 182 T CB 1.969 70.992 68.868 0.259 0.000 0.992 182 T HN 0.473 nan 8.240 nan 0.000 0.454 183 D N 2.509 123.117 120.400 0.347 0.000 2.408 183 D HA 0.361 5.004 4.640 0.005 0.000 0.243 183 D C -0.004 176.388 176.300 0.153 0.000 1.075 183 D CA -0.266 53.874 54.000 0.234 0.000 0.832 183 D CB 1.933 42.882 40.800 0.248 0.000 1.162 183 D HN 0.744 nan 8.370 nan 0.000 0.515 184 S N 2.559 118.312 115.700 0.088 0.000 2.565 184 S HA 0.469 4.942 4.470 0.005 0.000 0.274 184 S C -2.389 172.203 174.600 -0.014 0.000 1.309 184 S CA -1.112 57.082 58.200 -0.009 0.000 1.043 184 S CB 1.310 64.534 63.200 0.039 0.000 0.939 184 S HN 0.154 nan 8.310 nan 0.000 0.504 185 P HA 0.183 nan 4.420 nan 0.000 0.269 185 P C -1.034 176.303 177.300 0.062 0.000 1.209 185 P CA -0.249 62.839 63.100 -0.019 0.000 0.776 185 P CB 0.363 31.877 31.700 -0.310 0.000 0.876 186 K N 1.645 122.139 120.400 0.157 0.000 2.265 186 K HA 0.633 4.956 4.320 0.005 0.000 0.267 186 K C -0.167 176.563 176.600 0.218 0.000 0.994 186 K CA -0.632 55.747 56.287 0.154 0.000 0.860 186 K CB 2.067 34.655 32.500 0.146 0.000 1.099 186 K HN 0.485 nan 8.250 nan 0.000 0.448 187 A N 3.191 126.121 122.820 0.184 0.000 2.299 187 A HA 0.694 5.017 4.320 0.005 0.000 0.332 187 A C -0.705 177.063 177.584 0.308 0.000 1.131 187 A CA -0.475 51.686 52.037 0.206 0.000 0.844 187 A CB 0.780 19.837 19.000 0.096 0.000 1.251 187 A HN 0.976 nan 8.150 nan 0.000 0.486 188 H N -1.958 117.233 119.070 0.202 0.000 3.005 188 H HA 0.486 5.046 4.556 0.005 0.000 0.311 188 H C -2.451 173.060 175.328 0.305 0.000 1.366 188 H CA -0.631 55.531 56.048 0.190 0.000 1.210 188 H CB 0.266 30.100 29.762 0.120 0.000 1.894 188 H HN 0.528 nan 8.280 nan 0.000 0.520 189 V N 2.345 122.451 119.914 0.320 0.000 2.513 189 V HA 0.454 4.577 4.120 0.005 0.000 0.299 189 V C 0.412 176.766 176.094 0.433 0.000 1.035 189 V CA -0.152 62.374 62.300 0.376 0.000 0.889 189 V CB 1.684 33.779 31.823 0.453 0.000 0.988 189 V HN 1.007 nan 8.190 nan 0.000 0.440 190 T N 0.686 115.446 114.554 0.344 0.000 2.952 190 T HA 0.514 4.867 4.350 0.005 0.000 0.286 190 T C -0.645 173.909 174.700 -0.243 0.000 1.024 190 T CA -0.632 61.560 62.100 0.153 0.000 1.029 190 T CB 1.776 70.750 68.868 0.177 0.000 1.094 190 T HN 0.695 nan 8.240 nan 0.000 0.515 191 H N 1.021 119.696 119.070 -0.659 0.000 2.646 191 H HA 0.368 4.927 4.556 0.005 0.000 0.328 191 H C -1.272 173.501 175.328 -0.925 0.000 0.998 191 H CA -0.448 55.052 56.048 -0.913 0.000 1.225 191 H CB 0.621 29.629 29.762 -1.258 0.000 1.457 191 H HN 0.816 nan 8.280 nan 0.000 0.505 192 H N 4.681 123.463 119.070 -0.479 0.000 2.538 192 H HA 0.309 4.868 4.556 0.006 0.000 0.353 192 H C -2.420 172.675 175.328 -0.388 0.000 1.109 192 H CA -1.980 53.885 56.048 -0.306 0.000 1.192 192 H CB 1.632 31.274 29.762 -0.199 0.000 1.555 192 H HN 0.502 nan 8.280 nan 0.000 0.518 193 P HA 0.063 nan 4.420 nan 0.000 0.269 193 P C 0.287 177.521 177.300 -0.110 0.000 1.209 193 P CA -0.035 62.994 63.100 -0.118 0.000 0.776 193 P CB 1.579 33.261 31.700 -0.031 0.000 0.876 194 R N 1.184 121.613 120.500 -0.119 0.000 2.789 194 R HA 0.230 4.573 4.340 0.005 0.000 0.166 194 R C 0.374 176.630 176.300 -0.072 0.000 0.957 194 R CA 0.720 56.759 56.100 -0.102 0.000 1.084 194 R CB 0.273 30.492 30.300 -0.134 0.000 1.312 194 R HN 0.645 nan 8.270 nan 0.000 0.546 195 S N -0.762 114.895 115.700 -0.071 0.000 3.127 195 S HA 0.260 4.733 4.470 0.005 0.000 0.314 195 S C -1.484 173.090 174.600 -0.043 0.000 1.238 195 S CA -0.947 57.224 58.200 -0.049 0.000 1.074 195 S CB 0.543 63.717 63.200 -0.045 0.000 1.417 195 S HN 0.147 nan 8.310 nan 0.000 0.597 196 K N 1.820 122.200 120.400 -0.034 0.000 2.160 196 K HA 0.366 4.689 4.320 0.005 0.000 0.263 196 K C 1.080 177.662 176.600 -0.030 0.000 1.120 196 K CA 0.740 57.011 56.287 -0.026 0.000 1.115 196 K CB -0.877 31.612 32.500 -0.019 0.000 0.971 196 K HN 1.228 nan 8.250 nan 0.000 0.400 197 G N 2.054 110.836 108.800 -0.030 0.000 2.168 197 G HA2 -0.288 3.675 3.960 0.005 0.000 0.263 197 G HA3 -0.288 3.675 3.960 0.005 0.000 0.263 197 G C -0.095 174.771 174.900 -0.056 0.000 0.977 197 G CA 0.352 45.434 45.100 -0.031 0.000 0.659 197 G HN 0.660 nan 8.290 nan 0.000 0.533 198 E N -0.325 119.828 120.200 -0.079 0.000 2.227 198 E HA 0.770 5.123 4.350 0.005 0.000 0.268 198 E C -0.531 175.963 176.600 -0.177 0.000 0.990 198 E CA -0.943 55.382 56.400 -0.125 0.000 0.856 198 E CB 2.795 32.423 29.700 -0.120 0.000 1.159 198 E HN 0.250 nan 8.360 nan 0.000 0.401 199 V N 0.637 120.392 119.914 -0.264 0.000 3.114 199 V HA 0.374 4.497 4.120 0.005 0.000 0.308 199 V C -0.817 175.008 176.094 -0.448 0.000 1.168 199 V CA -0.742 61.310 62.300 -0.414 0.000 1.015 199 V CB 2.650 34.147 31.823 -0.542 0.000 1.050 199 V HN 0.831 nan 8.190 nan 0.000 0.433 200 T N 4.625 118.880 114.554 -0.499 0.000 2.779 200 T HA 0.614 4.967 4.350 0.005 0.000 0.280 200 T C -0.946 173.460 174.700 -0.491 0.000 0.987 200 T CA -0.495 61.365 62.100 -0.400 0.000 0.966 200 T CB 0.981 69.722 68.868 -0.212 0.000 0.933 200 T HN 0.209 nan 8.240 nan 0.000 0.442 201 L N 4.196 125.121 121.223 -0.497 0.000 2.298 201 L HA 0.546 4.889 4.340 0.005 0.000 0.284 201 L C 0.390 177.163 176.870 -0.160 0.000 1.013 201 L CA -0.542 54.070 54.840 -0.379 0.000 0.824 201 L CB 1.084 42.846 42.059 -0.495 0.000 1.221 201 L HN 0.747 nan 8.230 nan 0.000 0.418 202 R N 2.350 122.900 120.500 0.083 0.000 2.664 202 R HA 0.645 4.988 4.340 0.005 0.000 0.286 202 R C -1.122 175.407 176.300 0.382 0.000 0.967 202 R CA -0.467 55.743 56.100 0.184 0.000 0.933 202 R CB 1.797 31.969 30.300 -0.215 0.000 1.146 202 R HN 0.559 nan 8.270 nan 0.000 0.468 203 c N 5.181 124.021 118.600 0.400 0.000 2.281 203 c HA 0.559 5.132 4.570 0.005 0.000 0.323 203 c C -1.144 173.022 174.090 0.127 0.000 1.270 203 c CA -0.666 55.804 56.329 0.234 0.000 1.559 203 c CB -0.602 41.884 42.510 -0.040 0.000 2.239 203 c HN 0.882 nan 8.230 nan 0.000 0.488 204 W N 4.626 125.894 121.300 -0.052 0.000 2.351 204 W HA 0.569 5.232 4.660 0.006 0.000 0.311 204 W C 0.241 176.794 176.519 0.057 0.000 1.168 204 W CA -0.292 57.056 57.345 0.006 0.000 1.200 204 W CB 1.062 30.358 29.460 -0.274 0.000 1.221 204 W HN 0.904 nan 8.180 nan 0.000 0.519 205 A N 5.260 128.287 122.820 0.346 0.000 2.271 205 A HA 0.838 5.161 4.320 0.005 0.000 0.317 205 A C -1.159 176.801 177.584 0.626 0.000 1.245 205 A CA -0.560 51.656 52.037 0.298 0.000 0.857 205 A CB 0.332 19.298 19.000 -0.058 0.000 1.175 205 A HN 0.705 nan 8.150 nan 0.000 0.512 206 L N 1.577 123.137 121.223 0.562 0.000 2.370 206 L HA 0.715 5.058 4.340 0.005 0.000 0.266 206 L C 1.061 178.205 176.870 0.456 0.000 1.002 206 L CA -0.079 55.071 54.840 0.517 0.000 0.818 206 L CB 2.182 44.477 42.059 0.393 0.000 1.325 206 L HN 1.184 nan 8.230 nan 0.000 0.418 207 G N 1.784 110.742 108.800 0.263 0.000 2.137 207 G HA2 -0.269 3.694 3.960 0.005 0.000 0.237 207 G HA3 -0.269 3.694 3.960 0.005 0.000 0.237 207 G C -0.341 174.673 174.900 0.189 0.000 1.002 207 G CA 0.344 45.536 45.100 0.152 0.000 0.702 207 G HN 0.543 nan 8.290 nan 0.000 0.515 208 F N -1.553 118.476 119.950 0.132 0.000 2.497 208 F HA 0.893 5.423 4.527 0.005 0.000 0.331 208 F C -0.266 175.740 175.800 0.343 0.000 1.060 208 F CA -2.412 55.632 58.000 0.074 0.000 0.989 208 F CB 1.379 40.245 39.000 -0.223 0.000 1.245 208 F HN 0.162 nan 8.300 nan 0.000 0.486 209 Y N 2.418 122.943 120.300 0.375 0.000 2.442 209 Y HA 0.496 5.049 4.550 0.005 0.000 0.330 209 Y C -2.981 173.216 175.900 0.495 0.000 1.100 209 Y CA -2.198 56.155 58.100 0.422 0.000 1.034 209 Y CB 2.405 41.037 38.460 0.287 0.000 1.285 209 Y HN 0.498 nan 8.280 nan 0.000 0.440 210 P HA 0.308 nan 4.420 nan 0.000 0.306 210 P C -0.103 177.076 177.300 -0.202 0.000 1.309 210 P CA 0.269 62.943 63.100 -0.709 0.000 0.759 210 P CB 1.065 32.324 31.700 -0.735 0.000 1.314 211 A N -0.829 121.627 122.820 -0.607 0.000 1.930 211 A HA -0.105 4.218 4.320 0.005 0.000 0.217 211 A C 1.030 178.578 177.584 -0.060 0.000 1.175 211 A CA 1.286 52.922 52.037 -0.668 0.000 0.627 211 A CB -1.559 16.809 19.000 -1.053 0.000 0.815 211 A HN 0.634 nan 8.150 nan 0.000 0.443 212 D N -0.294 120.029 120.400 -0.128 0.000 2.583 212 D HA 0.194 4.837 4.640 0.005 0.000 0.232 212 D C -0.213 176.092 176.300 0.009 0.000 1.128 212 D CA 0.874 54.825 54.000 -0.082 0.000 0.859 212 D CB 0.090 40.799 40.800 -0.151 0.000 1.169 212 D HN 0.378 nan 8.370 nan 0.000 0.481 213 I N 1.157 121.736 120.570 0.015 0.000 3.105 213 I HA 0.331 4.504 4.170 0.005 0.000 0.309 213 I C -1.484 174.633 176.117 -0.001 0.000 1.438 213 I CA -0.409 60.902 61.300 0.018 0.000 0.938 213 I CB 2.031 39.991 38.000 -0.066 0.000 1.328 213 I HN 0.381 nan 8.210 nan 0.000 0.522 214 T N 3.975 118.530 114.554 0.002 0.000 3.172 214 T HA 0.534 4.887 4.350 0.005 0.000 0.320 214 T C -1.367 173.307 174.700 -0.044 0.000 1.085 214 T CA -0.377 61.708 62.100 -0.025 0.000 1.052 214 T CB 1.423 70.260 68.868 -0.052 0.000 1.107 214 T HN 0.326 nan 8.240 nan 0.000 0.458 215 L N 3.533 124.717 121.223 -0.065 0.000 2.362 215 L HA 0.791 5.134 4.340 0.005 0.000 0.275 215 L C -0.052 176.764 176.870 -0.091 0.000 0.998 215 L CA -0.751 54.035 54.840 -0.091 0.000 0.820 215 L CB 2.138 44.155 42.059 -0.070 0.000 1.270 215 L HN 0.797 nan 8.230 nan 0.000 0.415 216 T N -2.070 112.392 114.554 -0.154 0.000 2.916 216 T HA 0.486 4.839 4.350 0.005 0.000 0.298 216 T C -1.244 173.352 174.700 -0.173 0.000 1.031 216 T CA -0.693 61.349 62.100 -0.096 0.000 0.993 216 T CB 1.114 69.937 68.868 -0.075 0.000 1.045 216 T HN 0.356 nan 8.240 nan 0.000 0.454 217 W N 1.505 122.836 121.300 0.051 0.000 2.469 217 W HA 0.569 5.232 4.660 0.005 0.000 0.320 217 W C 0.271 176.833 176.519 0.073 0.000 1.086 217 W CA -0.522 56.877 57.345 0.090 0.000 1.211 217 W CB 1.614 31.148 29.460 0.123 0.000 1.298 217 W HN 0.558 nan 8.180 nan 0.000 0.525 218 Q N 3.663 123.686 119.800 0.371 0.000 2.372 218 Q HA 0.279 4.622 4.340 0.005 0.000 0.273 218 Q C 0.434 176.485 176.000 0.086 0.000 1.078 218 Q CA -0.727 55.180 55.803 0.173 0.000 0.806 218 Q CB 2.498 31.285 28.738 0.082 0.000 1.332 218 Q HN 0.387 nan 8.270 nan 0.000 0.435 219 L N -0.160 120.999 121.223 -0.107 0.000 2.121 219 L HA 0.278 4.622 4.340 0.005 0.000 0.200 219 L C 0.418 177.211 176.870 -0.128 0.000 1.132 219 L CA 1.013 55.667 54.840 -0.311 0.000 0.782 219 L CB -1.507 40.269 42.059 -0.473 0.000 0.940 219 L HN 0.501 nan 8.230 nan 0.000 0.458 220 N N 0.034 118.681 118.700 -0.088 0.000 2.457 220 N HA 0.244 4.987 4.740 0.005 0.000 0.117 220 N C 0.879 176.375 175.510 -0.023 0.000 1.604 220 N CA 0.382 53.406 53.050 -0.042 0.000 1.162 220 N CB -0.786 37.677 38.487 -0.040 0.000 1.047 220 N HN 0.328 nan 8.380 nan 0.000 0.345 221 G N 1.851 110.639 108.800 -0.020 0.000 2.608 221 G HA2 -0.096 3.867 3.960 0.005 0.000 0.283 221 G HA3 -0.096 3.867 3.960 0.005 0.000 0.283 221 G C 0.059 174.952 174.900 -0.012 0.000 0.648 221 G CA 0.126 45.218 45.100 -0.013 0.000 2.117 221 G HN 0.288 nan 8.290 nan 0.000 0.545 222 E N 1.207 121.403 120.200 -0.006 0.000 3.250 222 E HA -0.104 4.249 4.350 0.005 0.000 0.244 222 E C 0.506 177.113 176.600 0.011 0.000 0.931 222 E CA 0.858 57.262 56.400 0.007 0.000 0.954 222 E CB 0.273 29.984 29.700 0.019 0.000 0.894 222 E HN 0.709 nan 8.360 nan 0.000 0.560 223 E N 3.655 123.864 120.200 0.015 0.000 3.522 223 E HA 0.165 4.518 4.350 0.005 0.000 0.375 223 E C 0.377 176.999 176.600 0.036 0.000 0.507 223 E CA -0.829 55.581 56.400 0.017 0.000 1.936 223 E CB -0.037 29.667 29.700 0.008 0.000 2.246 223 E HN 0.370 nan 8.360 nan 0.000 0.492 224 L N 1.047 122.295 121.223 0.041 0.000 2.594 224 L HA -0.197 4.147 4.340 0.005 0.000 0.323 224 L C 1.086 177.992 176.870 0.059 0.000 1.306 224 L CA 1.702 56.570 54.840 0.048 0.000 0.841 224 L CB -0.283 41.810 42.059 0.056 0.000 1.055 224 L HN 0.764 nan 8.230 nan 0.000 0.565 225 T N -0.917 113.666 114.554 0.049 0.000 5.020 225 T HA 0.076 4.429 4.350 0.005 0.000 0.320 225 T C 0.808 175.528 174.700 0.032 0.000 0.920 225 T CA 0.106 62.236 62.100 0.049 0.000 0.556 225 T CB -0.215 68.674 68.868 0.036 0.000 0.781 225 T HN 0.687 nan 8.240 nan 0.000 0.483 226 Q N 0.269 120.085 119.800 0.027 0.000 2.390 226 Q HA 0.131 4.474 4.340 0.005 0.000 0.216 226 Q C 1.147 177.156 176.000 0.015 0.000 0.916 226 Q CA 1.105 56.917 55.803 0.016 0.000 0.911 226 Q CB 0.319 29.064 28.738 0.011 0.000 1.035 226 Q HN 0.579 nan 8.270 nan 0.000 0.541 227 D N 0.099 120.509 120.400 0.017 0.000 2.360 227 D HA -0.006 4.637 4.640 0.005 0.000 0.210 227 D C 0.675 176.979 176.300 0.008 0.000 1.047 227 D CA -0.030 53.972 54.000 0.005 0.000 0.854 227 D CB -0.009 40.787 40.800 -0.007 0.000 0.936 227 D HN 0.143 nan 8.370 nan 0.000 0.514 228 M N 1.921 121.542 119.600 0.036 0.000 2.327 228 M HA -0.023 4.460 4.480 0.005 0.000 0.353 228 M C 0.077 176.419 176.300 0.070 0.000 1.539 228 M CA 0.333 55.674 55.300 0.068 0.000 1.039 228 M CB 0.552 33.231 32.600 0.131 0.000 1.967 228 M HN -0.138 nan 8.290 nan 0.000 0.459 229 E N 4.042 124.297 120.200 0.091 0.000 2.301 229 E HA 0.446 4.799 4.350 0.005 0.000 0.275 229 E C -1.703 174.980 176.600 0.138 0.000 1.030 229 E CA -0.574 55.898 56.400 0.120 0.000 0.852 229 E CB 1.114 30.917 29.700 0.171 0.000 1.060 229 E HN 0.659 nan 8.360 nan 0.000 0.401 230 L N 4.170 125.371 121.223 -0.037 0.000 2.393 230 L HA 0.516 4.859 4.340 0.005 0.000 0.260 230 L C -1.446 175.127 176.870 -0.494 0.000 1.002 230 L CA -0.838 53.878 54.840 -0.206 0.000 0.818 230 L CB 2.207 44.199 42.059 -0.112 0.000 1.369 230 L HN 0.415 nan 8.230 nan 0.000 0.412 231 V N -0.475 119.004 119.914 -0.724 0.000 2.823 231 V HA 0.650 4.773 4.120 0.005 0.000 0.312 231 V C -0.496 175.358 176.094 -0.400 0.000 1.072 231 V CA -0.980 60.893 62.300 -0.712 0.000 0.937 231 V CB 1.598 32.671 31.823 -1.250 0.000 1.013 231 V HN 0.655 nan 8.190 nan 0.000 0.430 232 E N 1.059 121.107 120.200 -0.253 0.000 2.398 232 E HA 0.195 4.548 4.350 0.005 0.000 0.263 232 E C 0.188 176.727 176.600 -0.101 0.000 1.046 232 E CA 0.024 56.340 56.400 -0.139 0.000 0.908 232 E CB 0.847 30.494 29.700 -0.089 0.000 0.963 232 E HN 0.779 nan 8.360 nan 0.000 0.431 233 T N 3.475 118.007 114.554 -0.036 0.000 2.902 233 T HA 0.130 4.483 4.350 0.005 0.000 0.301 233 T C 0.488 175.253 174.700 0.108 0.000 1.012 233 T CA 0.180 62.311 62.100 0.051 0.000 1.151 233 T CB 0.113 69.011 68.868 0.050 0.000 0.946 233 T HN 0.330 nan 8.240 nan 0.000 0.542 234 R N 3.715 124.323 120.500 0.179 0.000 2.686 234 R HA 0.564 4.907 4.340 0.005 0.000 0.286 234 R C -3.201 173.225 176.300 0.210 0.000 0.969 234 R CA -2.483 53.724 56.100 0.177 0.000 0.898 234 R CB 1.545 31.897 30.300 0.086 0.000 1.183 234 R HN 0.260 nan 8.270 nan 0.000 0.456 235 P HA 0.083 nan 4.420 nan 0.000 0.282 235 P C 0.232 177.404 177.300 -0.213 0.000 1.274 235 P CA -0.132 62.785 63.100 -0.305 0.000 0.770 235 P CB 1.639 33.199 31.700 -0.233 0.000 0.867 236 A N 3.934 126.595 122.820 -0.267 0.000 2.125 236 A HA 0.110 4.433 4.320 0.005 0.000 0.219 236 A C 1.780 179.290 177.584 -0.123 0.000 1.156 236 A CA 1.553 53.515 52.037 -0.126 0.000 0.671 236 A CB -1.400 17.535 19.000 -0.107 0.000 0.794 236 A HN 0.700 nan 8.150 nan 0.000 0.459 237 G N -0.398 108.289 108.800 -0.189 0.000 2.195 237 G HA2 -0.284 3.679 3.960 0.005 0.000 0.246 237 G HA3 -0.284 3.679 3.960 0.005 0.000 0.246 237 G C 0.342 175.165 174.900 -0.128 0.000 0.984 237 G CA 0.843 45.863 45.100 -0.134 0.000 0.633 237 G HN 0.886 nan 8.290 nan 0.000 0.525 238 D N -0.270 120.041 120.400 -0.148 0.000 2.402 238 D HA 0.437 5.080 4.640 0.005 0.000 0.216 238 D C 1.716 177.937 176.300 -0.131 0.000 1.128 238 D CA 0.701 54.633 54.000 -0.114 0.000 0.833 238 D CB -0.247 40.503 40.800 -0.082 0.000 0.971 238 D HN 1.554 nan 8.370 nan 0.000 0.503 239 G N 0.487 109.178 108.800 -0.183 0.000 2.345 239 G HA2 -0.284 3.679 3.960 0.005 0.000 0.218 239 G HA3 -0.284 3.679 3.960 0.005 0.000 0.218 239 G C 0.633 175.414 174.900 -0.199 0.000 1.058 239 G CA 0.335 45.332 45.100 -0.172 0.000 0.632 239 G HN 0.806 nan 8.290 nan 0.000 0.508 240 T N -0.816 113.606 114.554 -0.222 0.000 2.788 240 T HA 0.721 5.074 4.350 0.005 0.000 0.280 240 T C 0.178 174.517 174.700 -0.603 0.000 0.984 240 T CA -0.207 61.766 62.100 -0.211 0.000 0.972 240 T CB 1.583 70.396 68.868 -0.092 0.000 1.039 240 T HN 0.415 nan 8.240 nan 0.000 0.530 241 F N -0.340 119.308 119.950 -0.503 0.000 2.631 241 F HA 0.626 5.155 4.527 0.004 0.000 0.350 241 F C 0.685 176.008 175.800 -0.794 0.000 1.080 241 F CA -0.950 56.640 58.000 -0.684 0.000 1.026 241 F CB 2.069 40.589 39.000 -0.801 0.000 1.347 241 F HN 0.585 nan 8.300 nan 0.000 0.501 242 Q N 0.506 120.240 119.800 -0.111 0.000 2.495 242 Q HA 0.628 4.971 4.340 0.005 0.000 0.287 242 Q C -1.563 174.712 176.000 0.457 0.000 1.078 242 Q CA -1.308 54.675 55.803 0.300 0.000 0.793 242 Q CB 3.788 32.708 28.738 0.304 0.000 1.459 242 Q HN 0.536 nan 8.270 nan 0.000 0.422 243 K N 0.825 121.496 120.400 0.452 0.000 2.675 243 K HA 0.371 4.694 4.320 0.005 0.000 0.280 243 K C -2.152 174.497 176.600 0.083 0.000 0.993 243 K CA -0.569 55.809 56.287 0.152 0.000 0.863 243 K CB 1.550 34.171 32.500 0.201 0.000 1.438 243 K HN 0.747 nan 8.250 nan 0.000 0.389 244 W N 1.188 122.390 121.300 -0.164 0.000 3.107 244 W HA 0.821 5.485 4.660 0.005 0.000 0.331 244 W C -1.952 174.478 176.519 -0.149 0.000 1.204 244 W CA -1.046 56.123 57.345 -0.294 0.000 1.184 244 W CB 1.476 30.439 29.460 -0.828 0.000 1.421 244 W HN 0.698 nan 8.180 nan 0.000 0.544 245 A N 2.330 125.421 122.820 0.451 0.000 2.374 245 A HA 0.719 5.042 4.320 0.005 0.000 0.305 245 A C -0.688 177.320 177.584 0.707 0.000 1.053 245 A CA -0.475 51.857 52.037 0.490 0.000 0.726 245 A CB 1.566 20.762 19.000 0.326 0.000 1.229 245 A HN 0.868 nan 8.150 nan 0.000 0.431 246 S N 0.850 116.851 115.700 0.502 0.000 2.568 246 S HA 0.849 5.322 4.470 0.005 0.000 0.293 246 S C -0.860 173.648 174.600 -0.155 0.000 1.089 246 S CA -0.624 57.667 58.200 0.152 0.000 0.945 246 S CB 1.599 64.832 63.200 0.055 0.000 1.077 246 S HN 1.963 nan 8.310 nan 0.000 0.485 247 V N 1.595 121.191 119.914 -0.530 0.000 3.007 247 V HA 0.805 4.928 4.120 0.005 0.000 0.311 247 V C -0.843 174.973 176.094 -0.465 0.000 1.120 247 V CA -0.523 61.477 62.300 -0.501 0.000 0.980 247 V CB 2.178 33.592 31.823 -0.682 0.000 1.033 247 V HN 1.408 nan 8.190 nan 0.000 0.429 248 V N 4.003 123.721 119.914 -0.328 0.000 2.481 248 V HA 0.901 5.024 4.120 0.005 0.000 0.286 248 V C -0.632 175.263 176.094 -0.333 0.000 1.042 248 V CA -0.256 61.865 62.300 -0.297 0.000 0.928 248 V CB 1.287 32.998 31.823 -0.186 0.000 0.986 248 V HN 1.015 nan 8.190 nan 0.000 0.462 249 V N 6.034 125.731 119.914 -0.363 0.000 2.808 249 V HA 0.611 4.734 4.120 0.005 0.000 0.308 249 V C -2.563 173.388 176.094 -0.238 0.000 1.099 249 V CA -2.170 59.885 62.300 -0.409 0.000 0.920 249 V CB 2.875 34.289 31.823 -0.681 0.000 1.014 249 V HN 0.960 nan 8.190 nan 0.000 0.425 250 P HA 0.094 nan 4.420 nan 0.000 0.262 250 P C -0.109 177.162 177.300 -0.048 0.000 1.182 250 P CA 0.367 63.432 63.100 -0.058 0.000 0.761 250 P CB 0.391 32.096 31.700 0.008 0.000 0.795 251 L N 2.358 123.564 121.223 -0.029 0.000 2.474 251 L HA 0.188 4.531 4.340 0.005 0.000 0.259 251 L C 1.846 178.742 176.870 0.044 0.000 1.232 251 L CA 1.228 56.072 54.840 0.006 0.000 0.821 251 L CB -0.351 41.714 42.059 0.009 0.000 1.108 251 L HN 0.754 nan 8.230 nan 0.000 0.495 252 G N 0.993 109.837 108.800 0.073 0.000 4.861 252 G HA2 -0.356 3.607 3.960 0.005 0.000 0.226 252 G HA3 -0.356 3.607 3.960 0.005 0.000 0.226 252 G C 0.223 175.188 174.900 0.109 0.000 1.350 252 G CA 0.422 45.574 45.100 0.088 0.000 1.018 252 G HN 0.518 nan 8.290 nan 0.000 0.712 253 K N 2.392 122.852 120.400 0.100 0.000 2.034 253 K HA 0.314 4.638 4.320 0.005 0.000 0.225 253 K C 1.123 177.831 176.600 0.180 0.000 1.190 253 K CA 0.325 56.695 56.287 0.138 0.000 1.152 253 K CB 0.479 33.059 32.500 0.133 0.000 1.300 253 K HN 0.641 nan 8.250 nan 0.000 0.268 254 E N 0.606 120.927 120.200 0.202 0.000 2.244 254 E HA -0.001 4.352 4.350 0.005 0.000 0.196 254 E C 0.590 177.388 176.600 0.331 0.000 0.939 254 E CA 0.455 56.994 56.400 0.230 0.000 0.884 254 E CB 0.508 30.399 29.700 0.319 0.000 0.850 254 E HN 0.464 nan 8.360 nan 0.000 0.481 255 Q N 0.821 120.802 119.800 0.302 0.000 2.220 255 Q HA 0.146 4.489 4.340 0.005 0.000 0.205 255 Q C 0.491 176.641 176.000 0.251 0.000 0.865 255 Q CA -0.053 55.922 55.803 0.287 0.000 0.960 255 Q CB 0.281 29.139 28.738 0.200 0.000 1.097 255 Q HN 0.124 nan 8.270 nan 0.000 0.493 256 N N 0.172 119.036 118.700 0.272 0.000 2.461 256 N HA -0.013 4.730 4.740 0.005 0.000 0.188 256 N C -0.412 175.082 175.510 -0.026 0.000 1.134 256 N CA 0.518 53.620 53.050 0.087 0.000 0.878 256 N CB 0.140 38.614 38.487 -0.022 0.000 0.972 256 N HN 0.224 nan 8.380 nan 0.000 0.456 257 Y N 0.165 120.573 120.300 0.182 0.000 2.457 257 Y HA 0.493 5.046 4.550 0.005 0.000 0.333 257 Y C 0.402 176.534 175.900 0.387 0.000 1.119 257 Y CA -0.667 57.602 58.100 0.282 0.000 1.143 257 Y CB 1.723 40.324 38.460 0.235 0.000 1.230 257 Y HN -0.293 nan 8.280 nan 0.000 0.469 258 T N 1.305 116.202 114.554 0.572 0.000 3.293 258 T HA 0.228 4.581 4.350 0.005 0.000 0.320 258 T C -1.237 173.455 174.700 -0.013 0.000 0.995 258 T CA -0.680 61.572 62.100 0.254 0.000 1.041 258 T CB 0.470 69.417 68.868 0.133 0.000 1.058 258 T HN 0.845 nan 8.240 nan 0.000 0.453 259 c N 4.189 122.511 118.600 -0.464 0.000 2.405 259 c HA 0.828 5.402 4.570 0.005 0.000 0.365 259 c C -0.095 173.773 174.090 -0.370 0.000 1.233 259 c CA -0.444 55.359 56.329 -0.876 0.000 2.230 259 c CB 0.146 41.824 42.510 -1.386 0.000 2.443 259 c HN 0.877 nan 8.230 nan 0.000 0.556 260 R N 3.636 123.953 120.500 -0.304 0.000 2.575 260 R HA 0.709 5.052 4.340 0.005 0.000 0.293 260 R C -1.763 174.476 176.300 -0.101 0.000 0.983 260 R CA -0.374 55.645 56.100 -0.135 0.000 0.887 260 R CB 2.167 32.421 30.300 -0.077 0.000 1.184 260 R HN 0.712 nan 8.270 nan 0.000 0.445 261 V N 4.306 124.200 119.914 -0.032 0.000 2.604 261 V HA 0.469 4.593 4.120 0.005 0.000 0.305 261 V C -1.238 174.916 176.094 0.101 0.000 1.043 261 V CA -0.797 61.499 62.300 -0.006 0.000 0.888 261 V CB 2.004 33.795 31.823 -0.053 0.000 0.995 261 V HN 0.692 nan 8.190 nan 0.000 0.429 262 Y N 3.709 123.968 120.300 -0.069 0.000 2.331 262 Y HA 0.707 5.260 4.550 0.005 0.000 0.326 262 Y C -0.621 175.281 175.900 0.004 0.000 1.020 262 Y CA -0.400 57.678 58.100 -0.036 0.000 1.136 262 Y CB 1.648 40.077 38.460 -0.052 0.000 1.157 262 Y HN 0.875 nan 8.280 nan 0.000 0.444 263 H N 2.547 121.504 119.070 -0.189 0.000 3.123 263 H HA 0.230 4.789 4.556 0.005 0.000 0.346 263 H C 0.246 175.487 175.328 -0.145 0.000 1.138 263 H CA -0.479 55.488 56.048 -0.134 0.000 1.273 263 H CB 1.570 31.255 29.762 -0.127 0.000 1.926 263 H HN 0.718 nan 8.280 nan 0.000 0.524 264 E N 2.612 122.586 120.200 -0.378 0.000 2.136 264 E HA -0.276 4.077 4.350 0.005 0.000 0.208 264 E C 2.008 178.642 176.600 0.057 0.000 1.035 264 E CA 1.769 58.064 56.400 -0.175 0.000 0.838 264 E CB -0.187 29.386 29.700 -0.212 0.000 0.748 264 E HN 0.780 nan 8.360 nan 0.000 0.459 265 G N 1.914 110.948 108.800 0.391 0.000 2.514 265 G HA2 -0.241 3.722 3.960 0.005 0.000 0.217 265 G HA3 -0.241 3.722 3.960 0.005 0.000 0.217 265 G C 0.507 175.482 174.900 0.126 0.000 1.198 265 G CA 0.276 45.548 45.100 0.286 0.000 0.780 265 G HN 0.048 nan 8.290 nan 0.000 0.565 266 L N 2.463 123.743 121.223 0.095 0.000 2.769 266 L HA -0.040 4.303 4.340 0.005 0.000 0.293 266 L C -0.200 176.667 176.870 -0.004 0.000 1.224 266 L CA -0.779 54.072 54.840 0.018 0.000 0.906 266 L CB 0.092 42.136 42.059 -0.025 0.000 1.193 266 L HN 0.191 nan 8.230 nan 0.000 0.488 267 P HA -0.105 nan 4.420 nan 0.000 0.217 267 P C -0.138 177.150 177.300 -0.020 0.000 1.150 267 P CA 1.049 64.147 63.100 -0.004 0.000 0.832 267 P CB 0.400 32.104 31.700 0.006 0.000 0.787 268 E N -1.057 119.129 120.200 -0.023 0.000 2.390 268 E HA 0.452 4.805 4.350 0.005 0.000 0.277 268 E C -3.025 173.554 176.600 -0.035 0.000 0.939 268 E CA -2.890 53.490 56.400 -0.033 0.000 0.769 268 E CB 0.827 30.520 29.700 -0.012 0.000 1.251 268 E HN -0.207 nan 8.360 nan 0.000 0.450 269 P HA -0.112 nan 4.420 nan 0.000 0.265 269 P C -0.440 176.867 177.300 0.013 0.000 1.167 269 P CA 0.438 63.536 63.100 -0.005 0.000 0.760 269 P CB 0.477 32.218 31.700 0.069 0.000 0.783 270 L N 2.282 123.514 121.223 0.015 0.000 2.350 270 L HA 0.334 4.678 4.340 0.005 0.000 0.275 270 L C 0.856 177.726 176.870 0.000 0.000 1.099 270 L CA 0.209 55.052 54.840 0.006 0.000 0.808 270 L CB 0.897 42.955 42.059 -0.002 0.000 1.149 270 L HN 0.327 nan 8.230 nan 0.000 0.442 271 T N 4.928 119.483 114.554 0.002 0.000 2.881 271 T HA 0.682 5.035 4.350 0.005 0.000 0.291 271 T C -0.745 173.959 174.700 0.006 0.000 0.990 271 T CA -0.421 61.677 62.100 -0.003 0.000 0.976 271 T CB 1.054 69.928 68.868 0.011 0.000 0.970 271 T HN 0.481 nan 8.240 nan 0.000 0.438 272 L N 1.493 122.711 121.223 -0.008 0.000 2.720 272 L HA 0.931 5.274 4.340 0.005 0.000 0.261 272 L C -1.239 175.667 176.870 0.060 0.000 1.046 272 L CA -1.380 53.478 54.840 0.031 0.000 0.886 272 L CB 2.185 44.271 42.059 0.045 0.000 1.493 272 L HN 0.612 nan 8.230 nan 0.000 0.407 273 R N -0.255 120.333 120.500 0.147 0.000 2.762 273 R HA 0.302 4.645 4.340 0.005 0.000 0.271 273 R C -2.050 174.455 176.300 0.340 0.000 1.038 273 R CA -0.611 55.659 56.100 0.283 0.000 0.906 273 R CB 0.628 31.098 30.300 0.282 0.000 1.259 273 R HN 0.818 nan 8.270 nan 0.000 0.457 274 W N 3.107 124.538 121.300 0.218 0.000 2.223 274 W HA 0.238 4.902 4.660 0.006 0.000 0.334 274 W C -0.218 176.357 176.519 0.094 0.000 1.334 274 W CA 1.403 58.845 57.345 0.162 0.000 1.246 274 W CB 0.025 29.581 29.460 0.159 0.000 1.184 274 W HN 0.690 nan 8.180 nan 0.000 0.563 275 E N 0.000 119.911 120.200 -0.482 0.000 2.725 275 E HA 0.000 4.353 4.350 0.005 0.000 0.291 275 E CA 0.000 56.089 56.400 -0.519 0.000 0.976 275 E CB 0.000 29.349 29.700 -0.585 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440