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 1u2s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRQLLLISDL DNTWVGDQQA LEHLQEYLGD RRGNFYLAYA TGRSYHSARE DATA SEQUENCE LQKQVGLMEP DYWLTAVGSE IYHPEGLDQH WADYLSEHWQ RDILQAIADG DATA SEQUENCE FEALKPQSPL EQNPWKISYH LDPQACPTVI DQLTEMLKET GIPVQVIFSS DATA SEQUENCE GKDVDLLPQR SNKGNATQYL QQHLAMEPSQ TLVCGDSGND IGLFETSARG DATA SEQUENCE VIVRNAQPEL LHWYDQWGDS RHYRAQSSHA GAILEAIAHF DFLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 R N 0.755 121.256 120.500 0.002 0.000 2.774 2 R HA 0.429 4.768 4.340 -0.000 0.000 0.272 2 R C 0.621 176.915 176.300 -0.010 0.000 1.000 2 R CA -0.410 55.628 56.100 -0.103 0.000 0.906 2 R CB 1.522 31.585 30.300 -0.394 0.000 1.227 2 R HN 0.156 nan 8.270 nan 0.000 0.468 3 Q N 0.711 120.507 119.800 -0.006 0.000 2.424 3 Q HA 0.113 4.453 4.340 -0.000 0.000 0.204 3 Q C 0.045 176.044 176.000 -0.001 0.000 0.933 3 Q CA 0.643 56.463 55.803 0.028 0.000 0.929 3 Q CB 0.345 29.116 28.738 0.055 0.000 1.037 3 Q HN 0.277 nan 8.270 nan 0.000 0.511 4 L N 0.360 121.577 121.223 -0.009 0.000 2.472 4 L HA 0.477 4.817 4.340 -0.000 0.000 0.260 4 L C -2.009 174.875 176.870 0.023 0.000 0.963 4 L CA -0.879 53.896 54.840 -0.109 0.000 0.829 4 L CB 2.620 44.562 42.059 -0.196 0.000 1.348 4 L HN 0.154 nan 8.230 nan 0.000 0.408 5 L N 5.647 126.836 121.223 -0.057 0.000 2.324 5 L HA 0.483 4.823 4.340 -0.000 0.000 0.274 5 L C -1.419 175.428 176.870 -0.037 0.000 1.012 5 L CA -0.517 54.347 54.840 0.041 0.000 0.859 5 L CB 1.236 43.289 42.059 -0.010 0.000 1.224 5 L HN 0.654 nan 8.230 nan 0.000 0.429 6 L N 6.246 127.497 121.223 0.047 0.000 2.257 6 L HA 0.504 4.844 4.340 -0.000 0.000 0.290 6 L C -0.691 176.215 176.870 0.061 0.000 1.044 6 L CA -0.343 54.520 54.840 0.038 0.000 0.810 6 L CB 1.165 43.265 42.059 0.067 0.000 1.193 6 L HN 0.581 nan 8.230 nan 0.000 0.425 7 I N 3.885 124.482 120.570 0.044 0.000 2.418 7 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 7 I C -0.335 175.835 176.117 0.089 0.000 1.008 7 I CA -0.158 61.158 61.300 0.026 0.000 1.104 7 I CB 1.971 39.944 38.000 -0.045 0.000 1.264 7 I HN 0.464 nan 8.210 nan 0.000 0.438 8 S N 3.969 119.762 115.700 0.154 0.000 2.564 8 S HA 0.395 4.865 4.470 -0.000 0.000 0.274 8 S C -1.231 173.463 174.600 0.156 0.000 1.124 8 S CA -0.653 57.677 58.200 0.217 0.000 0.869 8 S CB 2.035 65.525 63.200 0.483 0.000 1.105 8 S HN 0.658 nan 8.310 nan 0.000 0.472 9 D N 1.564 122.035 120.400 0.118 0.000 2.354 9 D HA 0.396 5.036 4.640 -0.000 0.000 0.247 9 D C 1.042 177.383 176.300 0.068 0.000 1.138 9 D CA -0.256 53.785 54.000 0.068 0.000 0.958 9 D CB 0.684 41.517 40.800 0.054 0.000 1.144 9 D HN 0.480 nan 8.370 nan 0.000 0.458 10 L N 0.384 121.603 121.223 -0.008 0.000 2.296 10 L HA 0.181 4.520 4.340 -0.000 0.000 0.193 10 L C 0.297 177.195 176.870 0.047 0.000 1.123 10 L CA 0.006 54.813 54.840 -0.055 0.000 0.805 10 L CB -0.423 41.520 42.059 -0.193 0.000 1.004 10 L HN 0.372 nan 8.230 nan 0.000 0.478 11 D N 1.494 121.914 120.400 0.032 0.000 2.487 11 D HA 0.016 4.656 4.640 -0.000 0.000 0.243 11 D C 0.280 176.624 176.300 0.074 0.000 1.154 11 D CA 0.373 54.406 54.000 0.056 0.000 0.876 11 D CB 0.121 40.945 40.800 0.041 0.000 1.161 11 D HN 0.215 nan 8.370 nan 0.000 0.478 12 N N 0.869 119.639 118.700 0.116 0.000 2.900 12 N HA -0.193 4.547 4.740 -0.000 0.000 0.240 12 N C 0.411 175.922 175.510 0.001 0.000 0.953 12 N CA 1.568 54.670 53.050 0.087 0.000 0.950 12 N CB -1.052 37.444 38.487 0.014 0.000 1.102 12 N HN 0.460 nan 8.380 nan 0.000 0.593 13 T N -1.491 113.118 114.554 0.093 0.000 3.479 13 T HA 0.073 4.423 4.350 -0.000 0.000 0.197 13 T C 1.205 176.010 174.700 0.175 0.000 0.912 13 T CA 0.357 62.514 62.100 0.095 0.000 1.281 13 T CB 0.189 69.133 68.868 0.127 0.000 1.588 13 T HN 0.287 nan 8.240 nan 0.000 0.389 14 W N 2.701 124.007 121.300 0.009 0.000 2.381 14 W HA 0.147 4.807 4.660 -0.000 0.000 0.301 14 W C 0.078 176.593 176.519 -0.006 0.000 1.205 14 W CA 0.886 58.227 57.345 -0.007 0.000 1.285 14 W CB -0.276 29.126 29.460 -0.096 0.000 1.133 14 W HN -0.013 nan 8.180 nan 0.000 0.521 15 V N 0.407 120.493 119.914 0.288 0.000 2.716 15 V HA 0.662 4.781 4.120 -0.000 0.000 0.304 15 V C 0.981 177.179 176.094 0.173 0.000 1.053 15 V CA 0.648 63.053 62.300 0.176 0.000 0.984 15 V CB 0.906 32.790 31.823 0.101 0.000 1.021 15 V HN 0.315 nan 8.190 nan 0.000 0.467 16 G N 2.423 111.255 108.800 0.053 0.000 3.465 16 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.196 16 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.196 16 G C -0.073 174.584 174.900 -0.405 0.000 1.170 16 G CA 0.154 45.218 45.100 -0.059 0.000 0.887 16 G HN 0.647 nan 8.290 nan 0.000 0.444 17 D N 1.078 121.209 120.400 -0.448 0.000 2.472 17 D HA 0.514 5.154 4.640 -0.000 0.000 0.234 17 D C 1.327 177.500 176.300 -0.212 0.000 1.088 17 D CA -0.525 53.245 54.000 -0.384 0.000 0.882 17 D CB 1.687 42.259 40.800 -0.379 0.000 1.037 17 D HN 0.103 nan 8.370 nan 0.000 0.520 18 Q N 2.616 122.323 119.800 -0.156 0.000 2.112 18 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 18 Q C 1.745 177.659 176.000 -0.143 0.000 0.987 18 Q CA 1.850 57.587 55.803 -0.110 0.000 0.858 18 Q CB -0.054 28.640 28.738 -0.072 0.000 0.905 18 Q HN 0.672 nan 8.270 nan 0.000 0.420 19 Q N -1.312 118.390 119.800 -0.162 0.000 2.084 19 Q HA -0.142 4.197 4.340 -0.000 0.000 0.202 19 Q C 1.788 177.500 176.000 -0.481 0.000 0.978 19 Q CA 1.492 57.178 55.803 -0.194 0.000 0.844 19 Q CB -0.237 28.434 28.738 -0.111 0.000 0.898 19 Q HN 0.464 nan 8.270 nan 0.000 0.426 20 A N 0.993 123.480 122.820 -0.554 0.000 1.969 20 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 20 A C 2.010 179.182 177.584 -0.686 0.000 1.169 20 A CA 1.007 52.465 52.037 -0.966 0.000 0.635 20 A CB -0.670 18.132 19.000 -0.329 0.000 0.810 20 A HN 0.553 nan 8.150 nan 0.000 0.445 21 L N -0.365 120.636 121.223 -0.371 0.000 2.017 21 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 21 L C 2.354 179.130 176.870 -0.157 0.000 1.073 21 L CA 2.102 56.792 54.840 -0.249 0.000 0.745 21 L CB -0.388 41.622 42.059 -0.081 0.000 0.894 21 L HN 0.490 nan 8.230 nan 0.000 0.432 22 E N -0.672 119.444 120.200 -0.141 0.000 2.106 22 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 22 E C 1.906 178.523 176.600 0.029 0.000 0.984 22 E CA 1.498 57.880 56.400 -0.031 0.000 0.806 22 E CB -0.323 29.364 29.700 -0.022 0.000 0.750 22 E HN 0.807 nan 8.360 nan 0.000 0.458 23 H N -0.020 119.048 119.070 -0.004 0.000 2.502 23 H HA 0.039 4.595 4.556 -0.000 0.000 0.283 23 H C 2.243 177.579 175.328 0.012 0.000 1.015 23 H CA 0.241 56.294 56.048 0.008 0.000 1.298 23 H CB 0.051 29.807 29.762 -0.009 0.000 1.411 23 H HN 0.106 nan 8.280 nan 0.000 0.556 24 L N 1.430 122.773 121.223 0.200 0.000 2.072 24 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 24 L C 2.368 179.295 176.870 0.096 0.000 1.079 24 L CA 1.415 56.304 54.840 0.082 0.000 0.752 24 L CB -0.466 41.456 42.059 -0.227 0.000 0.906 24 L HN 0.169 nan 8.230 nan 0.000 0.436 25 Q N -0.803 119.055 119.800 0.096 0.000 2.297 25 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 25 Q C 1.946 178.049 176.000 0.173 0.000 0.962 25 Q CA 1.172 57.093 55.803 0.197 0.000 0.879 25 Q CB 0.083 28.967 28.738 0.243 0.000 0.947 25 Q HN 0.512 nan 8.270 nan 0.000 0.462 26 E N 0.292 120.588 120.200 0.159 0.000 2.046 26 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 26 E C 1.574 178.265 176.600 0.151 0.000 0.982 26 E CA 1.011 57.496 56.400 0.142 0.000 0.800 26 E CB -0.287 29.498 29.700 0.142 0.000 0.756 26 E HN 0.380 nan 8.360 nan 0.000 0.449 27 Y N 0.832 121.167 120.300 0.060 0.000 2.097 27 Y HA -0.171 4.379 4.550 -0.000 0.000 0.282 27 Y C 1.877 177.816 175.900 0.065 0.000 1.152 27 Y CA 1.923 60.047 58.100 0.039 0.000 1.136 27 Y CB -0.445 38.017 38.460 0.003 0.000 0.975 27 Y HN 0.049 nan 8.280 nan 0.000 0.498 28 L N -0.293 120.900 121.223 -0.050 0.000 2.131 28 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 28 L C 2.609 179.555 176.870 0.127 0.000 1.092 28 L CA 1.196 56.003 54.840 -0.054 0.000 0.759 28 L CB -1.205 40.908 42.059 0.091 0.000 0.903 28 L HN 0.442 nan 8.230 nan 0.000 0.435 29 G N -0.975 107.891 108.800 0.110 0.000 2.559 29 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 29 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 29 G C 0.925 175.842 174.900 0.028 0.000 1.126 29 G CA 0.441 45.596 45.100 0.091 0.000 0.778 29 G HN 0.295 nan 8.290 nan 0.000 0.543 30 D N -0.213 120.173 120.400 -0.023 0.000 2.349 30 D HA 0.092 4.731 4.640 -0.000 0.000 0.214 30 D C 1.673 177.937 176.300 -0.061 0.000 1.063 30 D CA 0.132 54.107 54.000 -0.043 0.000 0.847 30 D CB 0.272 41.042 40.800 -0.049 0.000 0.933 30 D HN 0.574 nan 8.370 nan 0.000 0.513 31 R N -0.755 119.718 120.500 -0.044 0.000 2.559 31 R HA 0.321 4.661 4.340 -0.000 0.000 0.448 31 R C 1.097 177.425 176.300 0.047 0.000 0.953 31 R CA -0.492 55.599 56.100 -0.015 0.000 1.086 31 R CB -0.035 30.230 30.300 -0.058 0.000 1.491 31 R HN -0.245 nan 8.270 nan 0.000 0.597 32 R N 1.634 122.113 120.500 -0.036 0.000 2.154 32 R HA -0.075 4.265 4.340 -0.000 0.000 0.248 32 R C 1.813 177.789 176.300 -0.540 0.000 1.155 32 R CA 2.322 58.242 56.100 -0.300 0.000 0.979 32 R CB -0.848 29.331 30.300 -0.201 0.000 0.869 32 R HN 0.485 nan 8.270 nan 0.000 0.452 33 G N -1.363 107.255 108.800 -0.303 0.000 2.744 33 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.211 33 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.211 33 G C 0.722 175.439 174.900 -0.305 0.000 1.143 33 G CA 0.362 45.280 45.100 -0.304 0.000 0.788 33 G HN 0.488 nan 8.290 nan 0.000 0.534 34 N N -0.532 118.042 118.700 -0.211 0.000 2.383 34 N HA 0.260 5.000 4.740 -0.000 0.000 0.192 34 N C -0.594 174.913 175.510 -0.006 0.000 1.141 34 N CA -0.226 52.780 53.050 -0.073 0.000 0.851 34 N CB 0.223 38.745 38.487 0.059 0.000 0.976 34 N HN 0.476 nan 8.380 nan 0.000 0.465 35 F N -2.494 117.311 119.950 -0.243 0.000 2.678 35 F HA 0.445 4.972 4.527 -0.000 0.000 0.308 35 F C -1.629 173.999 175.800 -0.286 0.000 1.118 35 F CA -1.706 56.153 58.000 -0.235 0.000 0.959 35 F CB 0.598 39.531 39.000 -0.111 0.000 1.305 35 F HN -0.253 nan 8.300 nan 0.000 0.443 36 Y N 2.055 122.409 120.300 0.090 0.000 2.334 36 Y HA 0.666 5.216 4.550 -0.000 0.000 0.328 36 Y C -0.555 175.436 175.900 0.153 0.000 1.130 36 Y CA -0.928 57.190 58.100 0.029 0.000 1.163 36 Y CB 1.900 40.386 38.460 0.043 0.000 1.207 36 Y HN 0.710 nan 8.280 nan 0.000 0.471 37 L N 3.025 124.368 121.223 0.201 0.000 2.362 37 L HA 0.901 5.240 4.340 -0.000 0.000 0.275 37 L C -1.153 175.602 176.870 -0.191 0.000 0.998 37 L CA -0.604 54.266 54.840 0.050 0.000 0.820 37 L CB 1.485 43.545 42.059 0.002 0.000 1.270 37 L HN 0.643 nan 8.230 nan 0.000 0.415 38 A N 4.285 126.957 122.820 -0.247 0.000 2.427 38 A HA 0.596 4.916 4.320 -0.000 0.000 0.298 38 A C -1.821 175.585 177.584 -0.296 0.000 1.036 38 A CA -0.382 51.471 52.037 -0.307 0.000 0.701 38 A CB 0.703 19.634 19.000 -0.116 0.000 1.250 38 A HN 0.660 nan 8.150 nan 0.000 0.412 39 Y N 1.436 121.528 120.300 -0.345 0.000 2.341 39 Y HA 0.478 5.028 4.550 -0.000 0.000 0.340 39 Y C 0.835 176.672 175.900 -0.105 0.000 0.997 39 Y CA -0.595 57.327 58.100 -0.298 0.000 1.149 39 Y CB 1.766 39.944 38.460 -0.470 0.000 1.171 39 Y HN 0.789 nan 8.280 nan 0.000 0.494 40 A N 3.657 126.536 122.820 0.097 0.000 2.540 40 A HA 0.398 4.718 4.320 -0.000 0.000 0.340 40 A C -0.064 177.561 177.584 0.069 0.000 1.424 40 A CA -0.419 51.653 52.037 0.060 0.000 0.940 40 A CB 0.330 19.328 19.000 -0.004 0.000 1.149 40 A HN 0.627 nan 8.150 nan 0.000 0.505 41 T N 0.329 114.948 114.554 0.108 0.000 2.950 41 T HA 0.548 4.898 4.350 -0.000 0.000 0.288 41 T C 1.292 176.047 174.700 0.092 0.000 1.035 41 T CA 0.319 62.472 62.100 0.089 0.000 1.028 41 T CB 1.438 70.364 68.868 0.096 0.000 1.109 41 T HN 0.615 nan 8.240 nan 0.000 0.514 42 G N 1.667 110.510 108.800 0.073 0.000 2.712 42 G HA2 0.124 4.084 3.960 -0.000 0.000 0.212 42 G HA3 0.124 4.084 3.960 -0.000 0.000 0.212 42 G C 0.681 175.632 174.900 0.084 0.000 1.142 42 G CA -0.105 45.041 45.100 0.076 0.000 0.789 42 G HN 0.641 nan 8.290 nan 0.000 0.535 43 R N 0.913 121.461 120.500 0.081 0.000 2.615 43 R HA 0.383 4.723 4.340 -0.000 0.000 0.270 43 R C 0.850 177.208 176.300 0.096 0.000 1.081 43 R CA 0.025 56.169 56.100 0.072 0.000 1.154 43 R CB 0.733 31.058 30.300 0.042 0.000 1.063 43 R HN 0.280 nan 8.270 nan 0.000 0.519 44 S N 0.443 116.195 115.700 0.087 0.000 2.608 44 S HA -0.063 4.407 4.470 -0.000 0.000 0.261 44 S C 0.985 175.628 174.600 0.071 0.000 1.314 44 S CA -0.517 57.756 58.200 0.122 0.000 0.992 44 S CB 0.376 63.649 63.200 0.122 0.000 0.935 44 S HN 0.695 nan 8.310 nan 0.000 0.564 45 Y N 1.094 121.344 120.300 -0.083 0.000 2.145 45 Y HA -0.193 4.356 4.550 -0.000 0.000 0.286 45 Y C 2.583 178.270 175.900 -0.356 0.000 1.145 45 Y CA 2.558 60.427 58.100 -0.384 0.000 1.148 45 Y CB -1.032 36.918 38.460 -0.850 0.000 0.981 45 Y HN 1.018 nan 8.280 nan 0.000 0.507 46 H N -1.006 117.909 119.070 -0.259 0.000 2.387 46 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 46 H C 2.503 177.664 175.328 -0.279 0.000 1.099 46 H CA 1.999 57.874 56.048 -0.289 0.000 1.315 46 H CB -0.416 29.289 29.762 -0.095 0.000 1.380 46 H HN 0.352 nan 8.280 nan 0.000 0.513 47 S N -0.922 114.669 115.700 -0.182 0.000 2.387 47 S HA -0.030 4.440 4.470 -0.000 0.000 0.226 47 S C 2.334 176.804 174.600 -0.216 0.000 1.026 47 S CA 0.790 58.889 58.200 -0.169 0.000 0.972 47 S CB -0.588 62.595 63.200 -0.027 0.000 0.814 47 S HN 0.630 nan 8.310 nan 0.000 0.477 48 A N 2.173 124.851 122.820 -0.236 0.000 1.898 48 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 48 A C 2.228 179.649 177.584 -0.272 0.000 1.181 48 A CA 0.981 52.932 52.037 -0.143 0.000 0.620 48 A CB -0.527 18.484 19.000 0.018 0.000 0.819 48 A HN 0.388 nan 8.150 nan 0.000 0.442 49 R N -0.373 119.725 120.500 -0.669 0.000 2.096 49 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 49 R C 2.006 178.079 176.300 -0.378 0.000 1.127 49 R CA 1.679 57.380 56.100 -0.664 0.000 0.968 49 R CB -0.629 29.122 30.300 -0.915 0.000 0.861 49 R HN 0.655 nan 8.270 nan 0.000 0.440 50 E N 0.757 120.716 120.200 -0.401 0.000 2.106 50 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 50 E C 1.784 178.291 176.600 -0.155 0.000 0.984 50 E CA 0.574 56.805 56.400 -0.281 0.000 0.806 50 E CB -0.292 29.226 29.700 -0.303 0.000 0.750 50 E HN 0.086 nan 8.360 nan 0.000 0.458 51 L N 0.980 122.124 121.223 -0.131 0.000 2.046 51 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 51 L C 2.371 179.214 176.870 -0.045 0.000 1.077 51 L CA 2.162 56.959 54.840 -0.071 0.000 0.747 51 L CB -0.864 41.158 42.059 -0.062 0.000 0.896 51 L HN 0.283 nan 8.230 nan 0.000 0.432 52 Q N -0.386 119.400 119.800 -0.025 0.000 2.112 52 Q HA -0.294 4.046 4.340 -0.000 0.000 0.206 52 Q C 2.101 178.107 176.000 0.011 0.000 0.987 52 Q CA 2.342 58.165 55.803 0.032 0.000 0.858 52 Q CB -0.083 28.736 28.738 0.134 0.000 0.905 52 Q HN 0.554 nan 8.270 nan 0.000 0.420 53 K N -0.206 120.177 120.400 -0.027 0.000 2.097 53 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 53 K C 2.268 178.859 176.600 -0.015 0.000 1.050 53 K CA 1.631 57.904 56.287 -0.024 0.000 0.938 53 K CB -0.023 32.447 32.500 -0.050 0.000 0.718 53 K HN 0.314 nan 8.250 nan 0.000 0.442 54 Q N 0.239 120.025 119.800 -0.023 0.000 2.016 54 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 54 Q C 2.081 178.080 176.000 -0.001 0.000 0.978 54 Q CA 1.773 57.567 55.803 -0.015 0.000 0.833 54 Q CB 0.083 28.808 28.738 -0.022 0.000 0.895 54 Q HN 0.317 nan 8.270 nan 0.000 0.427 55 V N -3.857 116.061 119.914 0.006 0.000 3.647 55 V HA 0.438 4.557 4.120 -0.000 0.000 0.279 55 V C 0.830 176.952 176.094 0.046 0.000 1.314 55 V CA 0.360 62.674 62.300 0.023 0.000 1.125 55 V CB -0.158 31.684 31.823 0.032 0.000 0.907 55 V HN 0.393 nan 8.190 nan 0.000 0.434 56 G N 1.447 110.273 108.800 0.044 0.000 2.326 56 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.286 56 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.286 56 G C -0.272 174.690 174.900 0.103 0.000 1.096 56 G CA 0.341 45.480 45.100 0.065 0.000 1.003 56 G HN 0.617 nan 8.290 nan 0.000 0.503 57 L N 0.661 121.939 121.223 0.092 0.000 2.416 57 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 57 L C 1.757 178.720 176.870 0.155 0.000 1.161 57 L CA -0.470 54.433 54.840 0.105 0.000 0.845 57 L CB 0.723 42.760 42.059 -0.036 0.000 1.119 57 L HN 0.580 nan 8.230 nan 0.000 0.464 58 M N 0.775 120.503 119.600 0.212 0.000 2.245 58 M HA 0.229 4.709 4.480 -0.000 0.000 0.344 58 M C 0.019 176.359 176.300 0.066 0.000 1.170 58 M CA -0.325 55.073 55.300 0.164 0.000 1.135 58 M CB 0.375 33.113 32.600 0.230 0.000 1.574 58 M HN 0.352 nan 8.290 nan 0.000 0.452 59 E N 4.757 124.975 120.200 0.031 0.000 2.498 59 E HA 0.193 4.543 4.350 -0.000 0.000 0.252 59 E C -2.327 174.137 176.600 -0.227 0.000 1.025 59 E CA -0.956 55.427 56.400 -0.028 0.000 0.938 59 E CB 0.278 29.989 29.700 0.019 0.000 0.947 59 E HN 0.425 nan 8.360 nan 0.000 0.478 60 P HA 0.189 nan 4.420 nan 0.000 0.280 60 P C -0.403 176.603 177.300 -0.490 0.000 1.272 60 P CA -0.345 62.289 63.100 -0.777 0.000 0.819 60 P CB 1.144 31.865 31.700 -1.631 0.000 1.122 61 D N -0.818 119.350 120.400 -0.388 0.000 2.213 61 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 61 D C -0.014 175.865 176.300 -0.702 0.000 0.961 61 D CA 1.737 55.509 54.000 -0.380 0.000 0.853 61 D CB 0.124 40.868 40.800 -0.093 0.000 0.967 61 D HN 0.400 nan 8.370 nan 0.000 0.496 62 Y N -1.637 118.486 120.300 -0.294 0.000 2.553 62 Y HA 0.343 4.892 4.550 -0.000 0.000 0.347 62 Y C -1.064 174.658 175.900 -0.298 0.000 1.019 62 Y CA -1.198 56.777 58.100 -0.210 0.000 1.032 62 Y CB 1.262 39.574 38.460 -0.247 0.000 1.284 62 Y HN -0.235 nan 8.280 nan 0.000 0.466 63 W N 3.853 125.223 121.300 0.118 0.000 2.411 63 W HA 0.675 5.335 4.660 -0.000 0.000 0.317 63 W C -1.331 175.281 176.519 0.154 0.000 1.030 63 W CA -0.607 56.829 57.345 0.151 0.000 1.239 63 W CB 1.158 30.769 29.460 0.252 0.000 1.304 63 W HN 0.206 nan 8.180 nan 0.000 0.437 64 L N 5.107 126.482 121.223 0.253 0.000 2.314 64 L HA 0.385 4.725 4.340 -0.000 0.000 0.275 64 L C 0.727 177.723 176.870 0.210 0.000 1.068 64 L CA -0.462 54.458 54.840 0.133 0.000 0.894 64 L CB -0.189 41.864 42.059 -0.011 0.000 1.275 64 L HN 0.401 nan 8.230 nan 0.000 0.432 65 T N -0.777 113.953 114.554 0.294 0.000 2.912 65 T HA 0.626 4.976 4.350 -0.000 0.000 0.280 65 T C 0.865 175.695 174.700 0.216 0.000 0.989 65 T CA -0.066 62.199 62.100 0.275 0.000 0.995 65 T CB 1.869 70.940 68.868 0.338 0.000 1.077 65 T HN 0.683 nan 8.240 nan 0.000 0.531 66 A N 0.084 123.013 122.820 0.183 0.000 2.560 66 A HA 0.011 4.331 4.320 -0.000 0.000 0.299 66 A C 0.983 178.645 177.584 0.130 0.000 1.484 66 A CA 0.313 52.442 52.037 0.154 0.000 0.749 66 A CB -2.552 16.558 19.000 0.183 0.000 1.072 66 A HN 2.184 nan 8.150 nan 0.000 0.426 67 V N -2.822 117.156 119.914 0.107 0.000 5.117 67 V HA -0.169 3.950 4.120 -0.000 0.000 0.285 67 V C 2.352 178.500 176.094 0.091 0.000 0.490 67 V CA 2.080 64.429 62.300 0.081 0.000 0.728 67 V CB -2.328 29.537 31.823 0.071 0.000 0.597 67 V HN 2.755 nan 8.190 nan 0.000 1.265 68 G N -0.033 108.834 108.800 0.111 0.000 2.148 68 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 68 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 68 G C 0.795 175.853 174.900 0.264 0.000 0.981 68 G CA 0.948 46.129 45.100 0.135 0.000 0.670 68 G HN 1.962 nan 8.290 nan 0.000 0.528 69 S N -1.124 114.691 115.700 0.192 0.000 2.522 69 S HA 0.334 4.804 4.470 -0.000 0.000 0.227 69 S C 0.552 175.220 174.600 0.113 0.000 0.986 69 S CA 0.985 59.263 58.200 0.130 0.000 0.929 69 S CB 0.466 63.754 63.200 0.146 0.000 0.769 69 S HN 0.627 nan 8.310 nan 0.000 0.529 70 E N 0.208 120.529 120.200 0.202 0.000 2.290 70 E HA 0.525 4.875 4.350 -0.000 0.000 0.274 70 E C -1.534 175.120 176.600 0.090 0.000 0.889 70 E CA -0.478 56.000 56.400 0.131 0.000 0.760 70 E CB 2.171 32.013 29.700 0.236 0.000 1.206 70 E HN 0.253 nan 8.360 nan 0.000 0.419 71 I N 2.920 123.421 120.570 -0.114 0.000 2.389 71 I HA 0.306 4.475 4.170 -0.000 0.000 0.288 71 I C -1.212 174.794 176.117 -0.186 0.000 0.999 71 I CA -0.800 60.398 61.300 -0.171 0.000 1.129 71 I CB 0.891 38.601 38.000 -0.483 0.000 1.288 71 I HN 0.420 nan 8.210 nan 0.000 0.444 72 Y N 5.051 125.359 120.300 0.014 0.000 2.331 72 Y HA 0.406 4.955 4.550 -0.000 0.000 0.338 72 Y C 0.586 176.532 175.900 0.076 0.000 0.976 72 Y CA -0.491 57.622 58.100 0.021 0.000 1.137 72 Y CB 0.767 39.169 38.460 -0.098 0.000 1.172 72 Y HN 0.451 nan 8.280 nan 0.000 0.478 73 H N 3.929 123.083 119.070 0.140 0.000 2.500 73 H HA 0.142 4.698 4.556 -0.000 0.000 0.351 73 H C -1.580 173.740 175.328 -0.013 0.000 1.281 73 H CA -1.902 54.181 56.048 0.058 0.000 1.368 73 H CB 1.201 31.002 29.762 0.064 0.000 1.616 73 H HN 0.391 nan 8.280 nan 0.000 0.591 74 P HA -0.132 nan 4.420 nan 0.000 0.216 74 P C 0.832 178.169 177.300 0.060 0.000 1.150 74 P CA 1.311 64.409 63.100 -0.005 0.000 0.837 74 P CB 0.360 32.016 31.700 -0.073 0.000 0.786 75 E N -0.765 119.477 120.200 0.070 0.000 2.479 75 E HA 0.291 4.641 4.350 -0.000 0.000 0.193 75 E C 1.164 177.792 176.600 0.047 0.000 1.049 75 E CA 0.363 56.791 56.400 0.046 0.000 0.870 75 E CB 0.042 29.752 29.700 0.016 0.000 0.944 75 E HN 0.190 nan 8.360 nan 0.000 0.492 76 G N 0.703 109.553 108.800 0.084 0.000 2.347 76 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.341 76 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.341 76 G C -1.339 173.554 174.900 -0.011 0.000 1.287 76 G CA -0.787 44.340 45.100 0.045 0.000 0.984 76 G HN 0.084 nan 8.290 nan 0.000 0.526 77 L N 0.949 122.056 121.223 -0.193 0.000 2.525 77 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 77 L C 0.414 177.186 176.870 -0.163 0.000 1.218 77 L CA -0.105 54.467 54.840 -0.446 0.000 0.878 77 L CB 0.715 42.475 42.059 -0.498 0.000 1.127 77 L HN 0.605 nan 8.230 nan 0.000 0.492 78 D N 3.189 123.532 120.400 -0.095 0.000 2.352 78 D HA 0.028 4.668 4.640 -0.000 0.000 0.245 78 D C 0.469 176.769 176.300 0.000 0.000 1.224 78 D CA -0.111 53.925 54.000 0.060 0.000 0.879 78 D CB 1.487 42.415 40.800 0.213 0.000 1.057 78 D HN 0.674 nan 8.370 nan 0.000 0.491 79 Q N 2.801 122.605 119.800 0.007 0.000 2.245 79 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 79 Q C 1.492 177.508 176.000 0.027 0.000 0.955 79 Q CA 1.383 57.186 55.803 0.001 0.000 0.870 79 Q CB -0.214 28.532 28.738 0.013 0.000 0.945 79 Q HN 0.695 nan 8.270 nan 0.000 0.461 80 H N -1.074 118.002 119.070 0.010 0.000 2.357 80 H HA -0.132 4.424 4.556 -0.000 0.000 0.301 80 H C 1.579 176.910 175.328 0.004 0.000 1.082 80 H CA 2.035 58.099 56.048 0.027 0.000 1.342 80 H CB -0.483 29.325 29.762 0.077 0.000 1.389 80 H HN 0.471 nan 8.280 nan 0.000 0.511 81 W N 1.254 122.345 121.300 -0.348 0.000 2.358 81 W HA -0.189 4.471 4.660 -0.000 0.000 0.303 81 W C 2.191 178.394 176.519 -0.527 0.000 1.208 81 W CA 1.652 58.668 57.345 -0.548 0.000 1.274 81 W CB -0.332 28.797 29.460 -0.552 0.000 1.138 81 W HN 0.413 nan 8.180 nan 0.000 0.515 82 A N 0.870 123.421 122.820 -0.449 0.000 1.877 82 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 82 A C 1.659 178.977 177.584 -0.442 0.000 1.186 82 A CA 2.100 53.702 52.037 -0.726 0.000 0.620 82 A CB -1.147 17.602 19.000 -0.418 0.000 0.822 82 A HN 0.245 nan 8.150 nan 0.000 0.443 83 D N -1.727 118.535 120.400 -0.231 0.000 2.144 83 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 83 D C 1.673 177.846 176.300 -0.212 0.000 0.984 83 D CA 1.521 55.444 54.000 -0.129 0.000 0.834 83 D CB -0.448 40.313 40.800 -0.065 0.000 0.955 83 D HN 0.687 nan 8.370 nan 0.000 0.465 84 Y N 1.386 121.374 120.300 -0.520 0.000 2.181 84 Y HA -0.126 4.423 4.550 -0.000 0.000 0.288 84 Y C 2.165 177.722 175.900 -0.571 0.000 1.146 84 Y CA 1.198 58.961 58.100 -0.562 0.000 1.164 84 Y CB -0.146 37.856 38.460 -0.762 0.000 0.982 84 Y HN -0.119 nan 8.280 nan 0.000 0.515 85 L N -0.746 119.969 121.223 -0.847 0.000 2.376 85 L HA -0.142 4.198 4.340 -0.000 0.000 0.219 85 L C 2.227 178.867 176.870 -0.383 0.000 1.133 85 L CA 0.950 55.252 54.840 -0.897 0.000 0.816 85 L CB -0.459 40.813 42.059 -1.312 0.000 0.933 85 L HN 0.166 nan 8.230 nan 0.000 0.449 86 S N -1.094 114.523 115.700 -0.137 0.000 2.461 86 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 86 S C 0.687 175.300 174.600 0.021 0.000 1.005 86 S CA 0.224 58.521 58.200 0.162 0.000 0.942 86 S CB -0.115 63.220 63.200 0.225 0.000 0.776 86 S HN 0.371 nan 8.310 nan 0.000 0.514 87 E N 1.589 121.686 120.200 -0.172 0.000 2.406 87 E HA -0.020 4.330 4.350 -0.000 0.000 0.258 87 E C -0.059 176.385 176.600 -0.260 0.000 1.043 87 E CA 0.120 56.310 56.400 -0.350 0.000 0.929 87 E CB 0.066 29.491 29.700 -0.459 0.000 0.969 87 E HN 0.376 nan 8.360 nan 0.000 0.462 88 H N -0.047 119.048 119.070 0.041 0.000 3.641 88 H HA -0.229 4.327 4.556 -0.000 0.000 0.193 88 H C -0.228 175.174 175.328 0.124 0.000 1.013 88 H CA 0.990 57.069 56.048 0.051 0.000 1.212 88 H CB -1.655 28.120 29.762 0.021 0.000 1.089 88 H HN 0.658 nan 8.280 nan 0.000 0.339 89 W N 3.276 124.583 121.300 0.012 0.000 2.304 89 W HA 0.276 4.936 4.660 -0.000 0.000 0.313 89 W C -0.408 176.102 176.519 -0.014 0.000 1.323 89 W CA -0.085 57.263 57.345 0.005 0.000 1.223 89 W CB 0.724 30.197 29.460 0.021 0.000 1.237 89 W HN 0.021 nan 8.180 nan 0.000 0.535 90 Q N 6.592 126.027 119.800 -0.607 0.000 2.788 90 Q HA 0.068 4.408 4.340 -0.000 0.000 0.261 90 Q C 1.217 176.704 176.000 -0.854 0.000 1.029 90 Q CA -0.260 55.215 55.803 -0.547 0.000 0.848 90 Q CB 1.229 29.780 28.738 -0.311 0.000 1.185 90 Q HN 0.681 nan 8.270 nan 0.000 0.482 91 R N 1.357 121.275 120.500 -0.969 0.000 2.080 91 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 91 R C 0.562 176.652 176.300 -0.351 0.000 1.137 91 R CA 2.073 57.758 56.100 -0.692 0.000 0.943 91 R CB 0.392 30.536 30.300 -0.259 0.000 0.846 91 R HN 0.338 nan 8.270 nan 0.000 0.431 92 D N 0.312 120.565 120.400 -0.245 0.000 2.133 92 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 92 D C 1.900 178.120 176.300 -0.133 0.000 0.997 92 D CA 1.444 55.356 54.000 -0.147 0.000 0.840 92 D CB -0.199 40.532 40.800 -0.115 0.000 0.947 92 D HN 0.341 nan 8.370 nan 0.000 0.452 93 I N 0.307 120.775 120.570 -0.171 0.000 2.179 93 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 93 I C 2.374 178.417 176.117 -0.124 0.000 1.088 93 I CA 0.753 61.973 61.300 -0.133 0.000 1.357 93 I CB -0.214 37.700 38.000 -0.143 0.000 1.051 93 I HN 0.003 nan 8.210 nan 0.000 0.409 94 L N 0.055 121.160 121.223 -0.197 0.000 2.046 94 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 94 L C 2.695 179.538 176.870 -0.045 0.000 1.077 94 L CA 1.447 56.199 54.840 -0.148 0.000 0.747 94 L CB -0.686 41.217 42.059 -0.260 0.000 0.896 94 L HN 0.377 nan 8.230 nan 0.000 0.432 95 Q N 0.110 119.892 119.800 -0.030 0.000 2.124 95 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 95 Q C 2.301 178.349 176.000 0.081 0.000 0.977 95 Q CA 1.620 57.473 55.803 0.083 0.000 0.850 95 Q CB -0.026 28.740 28.738 0.046 0.000 0.901 95 Q HN 0.530 nan 8.270 nan 0.000 0.429 96 A N 0.789 123.622 122.820 0.020 0.000 1.902 96 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 96 A C 1.957 179.565 177.584 0.040 0.000 1.181 96 A CA 1.279 53.330 52.037 0.022 0.000 0.623 96 A CB -0.589 18.406 19.000 -0.008 0.000 0.818 96 A HN 0.455 nan 8.150 nan 0.000 0.443 97 I N -0.396 120.196 120.570 0.037 0.000 2.163 97 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 97 I C 3.008 179.223 176.117 0.164 0.000 1.081 97 I CA 1.106 62.458 61.300 0.086 0.000 1.353 97 I CB -0.453 37.588 38.000 0.067 0.000 1.054 97 I HN 0.344 nan 8.210 nan 0.000 0.407 98 A N 0.459 123.298 122.820 0.032 0.000 1.940 98 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 98 A C 1.892 179.409 177.584 -0.111 0.000 1.176 98 A CA 2.045 53.971 52.037 -0.184 0.000 0.631 98 A CB -0.626 18.093 19.000 -0.468 0.000 0.814 98 A HN 0.377 nan 8.150 nan 0.000 0.446 99 D N -0.311 120.128 120.400 0.064 0.000 2.263 99 D HA -0.069 4.570 4.640 -0.000 0.000 0.208 99 D C 1.836 178.197 176.300 0.102 0.000 0.971 99 D CA 1.244 55.328 54.000 0.140 0.000 0.867 99 D CB -0.502 40.392 40.800 0.157 0.000 0.929 99 D HN 0.477 nan 8.370 nan 0.000 0.492 100 G N -0.726 108.132 108.800 0.097 0.000 2.848 100 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.208 100 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.208 100 G C 0.182 175.037 174.900 -0.074 0.000 1.152 100 G CA -0.337 44.766 45.100 0.004 0.000 0.789 100 G HN 0.119 nan 8.290 nan 0.000 0.531 101 F N 0.662 120.557 119.950 -0.090 0.000 2.390 101 F HA 0.304 4.831 4.527 -0.000 0.000 0.361 101 F C 1.440 177.206 175.800 -0.056 0.000 1.124 101 F CA -0.813 57.134 58.000 -0.089 0.000 1.149 101 F CB 1.712 40.628 39.000 -0.141 0.000 1.160 101 F HN 0.034 nan 8.300 nan 0.000 0.501 102 E N 3.313 123.543 120.200 0.050 0.000 2.130 102 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 102 E C 2.051 178.701 176.600 0.082 0.000 0.998 102 E CA 1.785 58.215 56.400 0.049 0.000 0.806 102 E CB 0.018 29.725 29.700 0.012 0.000 0.738 102 E HN 0.660 nan 8.360 nan 0.000 0.459 103 A N -0.188 122.696 122.820 0.107 0.000 2.209 103 A HA 0.102 4.422 4.320 -0.000 0.000 0.212 103 A C 0.638 178.279 177.584 0.096 0.000 1.158 103 A CA 0.306 52.401 52.037 0.095 0.000 0.742 103 A CB -0.203 18.851 19.000 0.090 0.000 0.790 103 A HN 0.211 nan 8.150 nan 0.000 0.472 104 L N -0.023 121.259 121.223 0.099 0.000 2.317 104 L HA 0.588 4.928 4.340 -0.000 0.000 0.281 104 L C 0.229 177.208 176.870 0.182 0.000 1.024 104 L CA -0.535 54.359 54.840 0.090 0.000 0.810 104 L CB 1.768 43.755 42.059 -0.120 0.000 1.240 104 L HN 0.125 nan 8.230 nan 0.000 0.427 105 K N 3.606 124.162 120.400 0.260 0.000 2.376 105 K HA 0.694 5.014 4.320 -0.000 0.000 0.257 105 K C -2.908 173.859 176.600 0.278 0.000 0.939 105 K CA -1.781 54.657 56.287 0.252 0.000 0.809 105 K CB 1.270 33.888 32.500 0.196 0.000 1.121 105 K HN 0.266 nan 8.250 nan 0.000 0.425 106 P HA 0.033 nan 4.420 nan 0.000 0.266 106 P C -0.379 176.833 177.300 -0.147 0.000 1.195 106 P CA -0.071 62.949 63.100 -0.133 0.000 0.768 106 P CB 0.582 32.207 31.700 -0.124 0.000 0.838 107 Q N 0.796 120.410 119.800 -0.311 0.000 2.396 107 Q HA 0.235 4.575 4.340 -0.000 0.000 0.221 107 Q C 0.307 176.225 176.000 -0.138 0.000 1.025 107 Q CA -0.403 55.230 55.803 -0.284 0.000 0.946 107 Q CB 0.363 28.861 28.738 -0.400 0.000 1.224 107 Q HN 0.441 nan 8.270 nan 0.000 0.539 108 S N 1.922 117.590 115.700 -0.053 0.000 2.559 108 S HA -0.051 4.419 4.470 -0.000 0.000 0.282 108 S C -1.678 172.894 174.600 -0.047 0.000 1.336 108 S CA -0.900 57.285 58.200 -0.024 0.000 1.037 108 S CB 0.201 63.408 63.200 0.013 0.000 0.853 108 S HN 0.480 nan 8.310 nan 0.000 0.523 109 P HA -0.103 nan 4.420 nan 0.000 0.216 109 P C 1.096 178.380 177.300 -0.026 0.000 1.153 109 P CA 1.081 64.157 63.100 -0.040 0.000 0.858 109 P CB 0.027 31.710 31.700 -0.029 0.000 0.789 110 L N -0.757 120.459 121.223 -0.011 0.000 2.450 110 L HA -0.120 4.220 4.340 -0.000 0.000 0.224 110 L C 1.828 178.709 176.870 0.018 0.000 1.149 110 L CA 1.051 55.895 54.840 0.005 0.000 0.816 110 L CB -0.647 41.420 42.059 0.014 0.000 0.932 110 L HN 0.024 nan 8.230 nan 0.000 0.449 111 E N -0.565 119.635 120.200 -0.001 0.000 2.474 111 E HA 0.056 4.405 4.350 -0.000 0.000 0.194 111 E C 0.417 177.016 176.600 -0.002 0.000 1.041 111 E CA 0.228 56.629 56.400 0.003 0.000 0.874 111 E CB 0.272 29.955 29.700 -0.028 0.000 0.914 111 E HN 0.457 nan 8.360 nan 0.000 0.498 112 Q N 1.360 121.151 119.800 -0.016 0.000 2.205 112 Q HA 0.405 4.745 4.340 -0.000 0.000 0.249 112 Q C 0.093 176.103 176.000 0.017 0.000 0.948 112 Q CA -0.579 55.215 55.803 -0.015 0.000 0.895 112 Q CB 1.555 30.259 28.738 -0.056 0.000 1.249 112 Q HN 0.085 nan 8.270 nan 0.000 0.458 113 N N -1.696 117.019 118.700 0.025 0.000 2.927 113 N HA 0.335 5.074 4.740 -0.000 0.000 0.248 113 N C -2.746 172.703 175.510 -0.101 0.000 1.443 113 N CA -1.446 51.611 53.050 0.012 0.000 0.870 113 N CB 0.737 39.312 38.487 0.147 0.000 1.444 113 N HN -0.037 nan 8.380 nan 0.000 0.519 114 P HA -0.105 nan 4.420 nan 0.000 0.217 114 P C -0.084 176.849 177.300 -0.612 0.000 1.148 114 P CA 1.701 64.356 63.100 -0.741 0.000 0.834 114 P CB 0.023 30.779 31.700 -1.572 0.000 0.783 115 W N -0.749 120.538 121.300 -0.022 0.000 2.926 115 W HA 0.384 5.043 4.660 -0.000 0.000 0.419 115 W C 0.367 176.771 176.519 -0.192 0.000 0.993 115 W CA -0.276 56.871 57.345 -0.330 0.000 2.025 115 W CB 0.087 29.236 29.460 -0.518 0.000 1.152 115 W HN -0.038 nan 8.180 nan 0.000 0.659 116 K N 1.636 122.141 120.400 0.174 0.000 2.615 116 K HA 0.374 4.694 4.320 -0.000 0.000 0.249 116 K C -1.289 175.398 176.600 0.145 0.000 0.977 116 K CA -0.357 56.027 56.287 0.161 0.000 0.833 116 K CB 1.196 33.774 32.500 0.130 0.000 1.208 116 K HN -0.065 nan 8.250 nan 0.000 0.443 117 I N 2.984 123.665 120.570 0.185 0.000 2.354 117 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 117 I C -0.518 175.622 176.117 0.039 0.000 1.007 117 I CA -0.733 60.623 61.300 0.093 0.000 1.167 117 I CB 1.871 40.002 38.000 0.218 0.000 1.320 117 I HN 0.410 nan 8.210 nan 0.000 0.458 118 S N 4.968 120.555 115.700 -0.188 0.000 2.503 118 S HA 0.761 5.231 4.470 -0.000 0.000 0.301 118 S C -1.010 173.312 174.600 -0.463 0.000 1.087 118 S CA -0.577 57.526 58.200 -0.162 0.000 1.042 118 S CB 1.511 64.650 63.200 -0.101 0.000 1.043 118 S HN 0.403 nan 8.310 nan 0.000 0.489 119 Y N -0.164 120.084 120.300 -0.087 0.000 2.669 119 Y HA 0.483 5.033 4.550 -0.000 0.000 0.335 119 Y C -0.179 175.653 175.900 -0.112 0.000 1.116 119 Y CA -1.137 56.901 58.100 -0.104 0.000 1.081 119 Y CB 1.423 39.870 38.460 -0.022 0.000 1.297 119 Y HN 0.647 nan 8.280 nan 0.000 0.484 120 H N 0.690 119.909 119.070 0.248 0.000 2.489 120 H HA 0.449 5.005 4.556 -0.000 0.000 0.343 120 H C -1.362 174.066 175.328 0.167 0.000 1.086 120 H CA -1.009 55.147 56.048 0.180 0.000 1.198 120 H CB 2.042 31.880 29.762 0.128 0.000 1.490 120 H HN 0.372 nan 8.280 nan 0.000 0.504 121 L N 2.890 124.295 121.223 0.302 0.000 2.326 121 L HA 0.151 4.491 4.340 -0.000 0.000 0.278 121 L C 0.129 177.100 176.870 0.167 0.000 1.092 121 L CA -0.329 54.628 54.840 0.195 0.000 0.810 121 L CB 0.731 42.909 42.059 0.200 0.000 1.153 121 L HN 0.630 nan 8.230 nan 0.000 0.439 122 D N 6.057 126.531 120.400 0.123 0.000 2.487 122 D HA 0.022 4.661 4.640 -0.000 0.000 0.243 122 D C -1.774 174.579 176.300 0.088 0.000 1.154 122 D CA -1.126 52.932 54.000 0.096 0.000 0.876 122 D CB 1.667 42.515 40.800 0.079 0.000 1.161 122 D HN 0.439 nan 8.370 nan 0.000 0.478 123 P HA -0.103 nan 4.420 nan 0.000 0.221 123 P C 0.859 178.193 177.300 0.057 0.000 1.145 123 P CA 0.896 64.033 63.100 0.063 0.000 0.795 123 P CB 0.333 32.058 31.700 0.041 0.000 0.775 124 Q N -1.476 118.355 119.800 0.052 0.000 2.356 124 Q HA 0.235 4.574 4.340 -0.000 0.000 0.205 124 Q C 0.821 176.849 176.000 0.046 0.000 0.901 124 Q CA 0.016 55.846 55.803 0.043 0.000 0.938 124 Q CB 0.109 28.868 28.738 0.036 0.000 1.081 124 Q HN 0.138 nan 8.270 nan 0.000 0.517 125 A N 0.556 123.410 122.820 0.055 0.000 2.322 125 A HA 0.230 4.550 4.320 -0.000 0.000 0.269 125 A C -0.068 177.547 177.584 0.053 0.000 1.094 125 A CA -0.455 51.613 52.037 0.052 0.000 0.807 125 A CB 0.564 19.599 19.000 0.057 0.000 1.047 125 A HN 0.352 nan 8.150 nan 0.000 0.487 126 C N 3.690 123.015 119.300 0.042 0.000 2.566 126 C HA 0.404 4.863 4.460 -0.000 0.000 0.393 126 C C -0.973 174.033 174.990 0.027 0.000 1.309 126 C CA -1.341 57.700 59.018 0.039 0.000 1.801 126 C CB -0.310 27.449 27.740 0.031 0.000 2.493 126 C HN 0.728 nan 8.230 nan 0.000 0.575 127 P HA -0.134 nan 4.420 nan 0.000 0.220 127 P C 1.622 178.888 177.300 -0.056 0.000 1.144 127 P CA 2.187 65.294 63.100 0.012 0.000 0.800 127 P CB -0.068 31.719 31.700 0.144 0.000 0.772 128 T N -3.961 110.588 114.554 -0.009 0.000 2.977 128 T HA -0.117 4.233 4.350 -0.000 0.000 0.271 128 T C 1.746 176.428 174.700 -0.031 0.000 1.105 128 T CA 0.729 62.824 62.100 -0.010 0.000 1.116 128 T CB -1.339 67.538 68.868 0.016 0.000 0.878 128 T HN 0.002 nan 8.240 nan 0.000 0.509 129 V N 1.097 120.987 119.914 -0.039 0.000 2.720 129 V HA -0.055 4.065 4.120 -0.000 0.000 0.256 129 V C 2.183 178.190 176.094 -0.146 0.000 1.082 129 V CA 1.121 63.411 62.300 -0.017 0.000 1.101 129 V CB -0.739 31.099 31.823 0.026 0.000 0.693 129 V HN 0.489 nan 8.190 nan 0.000 0.479 130 I N 0.426 120.842 120.570 -0.257 0.000 2.315 130 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 130 I C 2.250 178.238 176.117 -0.215 0.000 1.117 130 I CA 1.505 62.584 61.300 -0.367 0.000 1.404 130 I CB -1.421 36.208 38.000 -0.619 0.000 1.071 130 I HN 0.361 nan 8.210 nan 0.000 0.419 131 D N 0.767 121.097 120.400 -0.118 0.000 2.117 131 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 131 D C 2.255 178.540 176.300 -0.026 0.000 0.987 131 D CA 1.079 55.053 54.000 -0.043 0.000 0.829 131 D CB -0.229 40.571 40.800 -0.001 0.000 0.961 131 D HN 0.464 nan 8.370 nan 0.000 0.460 132 Q N -0.084 119.713 119.800 -0.004 0.000 2.079 132 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 132 Q C 2.268 178.300 176.000 0.054 0.000 0.974 132 Q CA 0.587 56.433 55.803 0.072 0.000 0.840 132 Q CB -0.163 28.681 28.738 0.177 0.000 0.898 132 Q HN 0.191 nan 8.270 nan 0.000 0.430 133 L N 0.728 121.854 121.223 -0.163 0.000 2.012 133 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 133 L C 2.119 178.876 176.870 -0.188 0.000 1.073 133 L CA 2.088 56.666 54.840 -0.437 0.000 0.748 133 L CB -0.931 40.647 42.059 -0.803 0.000 0.891 133 L HN 0.102 nan 8.230 nan 0.000 0.431 134 T N -0.493 113.979 114.554 -0.137 0.000 2.652 134 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 134 T C 1.724 176.414 174.700 -0.016 0.000 1.039 134 T CA 1.819 63.883 62.100 -0.060 0.000 1.153 134 T CB -0.295 68.554 68.868 -0.032 0.000 0.863 134 T HN 0.582 nan 8.240 nan 0.000 0.428 135 E N 0.496 120.696 120.200 0.001 0.000 2.051 135 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 135 E C 2.285 178.901 176.600 0.027 0.000 0.991 135 E CA 1.113 57.526 56.400 0.021 0.000 0.799 135 E CB -0.242 29.476 29.700 0.031 0.000 0.748 135 E HN 0.453 nan 8.360 nan 0.000 0.449 136 M N 0.377 120.004 119.600 0.045 0.000 2.080 136 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 136 M C 2.169 178.489 176.300 0.033 0.000 1.068 136 M CA 1.446 56.783 55.300 0.062 0.000 1.109 136 M CB -0.021 32.668 32.600 0.148 0.000 1.342 136 M HN 0.218 nan 8.290 nan 0.000 0.405 137 L N -0.181 121.048 121.223 0.010 0.000 2.017 137 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 137 L C 2.401 179.273 176.870 0.002 0.000 1.073 137 L CA 1.428 56.265 54.840 -0.005 0.000 0.745 137 L CB -0.712 41.333 42.059 -0.023 0.000 0.894 137 L HN 0.277 nan 8.230 nan 0.000 0.432 138 K N 0.129 120.535 120.400 0.011 0.000 2.148 138 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 138 K C 1.731 178.337 176.600 0.010 0.000 1.050 138 K CA 1.079 57.376 56.287 0.016 0.000 0.942 138 K CB -0.094 32.419 32.500 0.022 0.000 0.724 138 K HN 0.404 nan 8.250 nan 0.000 0.446 139 E N 0.381 120.586 120.200 0.010 0.000 2.515 139 E HA -0.100 4.249 4.350 -0.000 0.000 0.201 139 E C 1.559 178.158 176.600 -0.002 0.000 1.071 139 E CA 1.174 57.578 56.400 0.006 0.000 0.880 139 E CB -0.074 29.632 29.700 0.010 0.000 0.828 139 E HN 0.417 nan 8.360 nan 0.000 0.540 140 T N -3.089 111.461 114.554 -0.007 0.000 3.085 140 T HA 0.098 4.448 4.350 -0.000 0.000 0.263 140 T C 1.707 176.395 174.700 -0.021 0.000 1.127 140 T CA 0.592 62.680 62.100 -0.019 0.000 1.103 140 T CB 0.208 69.056 68.868 -0.034 0.000 0.921 140 T HN 0.263 nan 8.240 nan 0.000 0.510 141 G N 1.411 110.203 108.800 -0.013 0.000 2.179 141 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 141 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 141 G C 0.073 174.963 174.900 -0.017 0.000 0.977 141 G CA 0.135 45.224 45.100 -0.017 0.000 0.641 141 G HN 0.673 nan 8.290 nan 0.000 0.533 142 I N 3.256 123.818 120.570 -0.014 0.000 2.396 142 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 142 I C -1.388 174.761 176.117 0.054 0.000 1.056 142 I CA -1.997 59.303 61.300 0.000 0.000 1.365 142 I CB 0.999 38.961 38.000 -0.063 0.000 1.407 142 I HN -0.077 nan 8.210 nan 0.000 0.509 143 P HA -0.011 nan 4.420 nan 0.000 0.262 143 P C -0.454 176.976 177.300 0.218 0.000 1.455 143 P CA 0.436 63.603 63.100 0.112 0.000 1.217 143 P CB 0.433 32.184 31.700 0.085 0.000 1.625 144 V N 3.120 123.147 119.914 0.189 0.000 2.919 144 V HA 0.503 4.623 4.120 -0.000 0.000 0.316 144 V C -0.678 175.509 176.094 0.156 0.000 1.077 144 V CA -0.789 61.675 62.300 0.274 0.000 0.977 144 V CB 2.435 34.395 31.823 0.227 0.000 1.039 144 V HN 0.412 nan 8.190 nan 0.000 0.441 145 Q N 2.593 122.488 119.800 0.158 0.000 2.372 145 Q HA 0.695 5.035 4.340 -0.000 0.000 0.273 145 Q C -2.185 173.877 176.000 0.102 0.000 1.078 145 Q CA -0.652 55.208 55.803 0.095 0.000 0.806 145 Q CB 2.482 31.256 28.738 0.060 0.000 1.332 145 Q HN 0.638 nan 8.270 nan 0.000 0.435 146 V N 5.046 125.007 119.914 0.078 0.000 2.409 146 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 146 V C -0.404 175.750 176.094 0.100 0.000 1.020 146 V CA -0.522 61.824 62.300 0.077 0.000 0.848 146 V CB 1.523 33.364 31.823 0.029 0.000 0.990 146 V HN 0.697 nan 8.190 nan 0.000 0.430 147 I N 5.459 126.104 120.570 0.125 0.000 2.362 147 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 147 I C -1.109 175.157 176.117 0.248 0.000 0.994 147 I CA -0.409 60.981 61.300 0.150 0.000 1.158 147 I CB 1.588 39.653 38.000 0.108 0.000 1.315 147 I HN 0.481 nan 8.210 nan 0.000 0.451 148 F N 6.825 126.807 119.950 0.054 0.000 2.460 148 F HA 0.582 5.109 4.527 -0.000 0.000 0.341 148 F C -0.228 175.613 175.800 0.068 0.000 1.130 148 F CA -0.827 57.210 58.000 0.062 0.000 0.962 148 F CB 1.419 40.454 39.000 0.059 0.000 1.171 148 F HN 0.447 nan 8.300 nan 0.000 0.436 149 S N 2.301 117.875 115.700 -0.211 0.000 2.569 149 S HA 0.589 5.059 4.470 -0.000 0.000 0.280 149 S C -0.121 174.298 174.600 -0.301 0.000 1.111 149 S CA -0.308 57.740 58.200 -0.252 0.000 0.887 149 S CB 1.615 64.778 63.200 -0.060 0.000 1.095 149 S HN 0.799 nan 8.310 nan 0.000 0.476 150 S N 0.666 116.219 115.700 -0.245 0.000 3.521 150 S HA -0.145 4.325 4.470 -0.000 0.000 0.328 150 S C 1.337 175.805 174.600 -0.220 0.000 1.165 150 S CA 1.323 59.424 58.200 -0.166 0.000 0.941 150 S CB -1.895 61.264 63.200 -0.068 0.000 0.951 150 S HN 2.549 nan 8.310 nan 0.000 0.539 151 G N 0.954 109.458 108.800 -0.494 0.000 2.244 151 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.274 151 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.274 151 G C 0.499 175.387 174.900 -0.021 0.000 1.002 151 G CA 1.754 46.606 45.100 -0.413 0.000 0.740 151 G HN 0.799 nan 8.290 nan 0.000 0.516 152 K N -1.129 119.269 120.400 -0.003 0.000 2.665 152 K HA 0.096 4.416 4.320 -0.000 0.000 0.197 152 K C -0.571 176.242 176.600 0.355 0.000 1.463 152 K CA 0.110 56.528 56.287 0.219 0.000 1.107 152 K CB 0.616 33.176 32.500 0.100 0.000 1.584 152 K HN 0.141 nan 8.250 nan 0.000 0.558 153 D N 2.076 122.632 120.400 0.260 0.000 2.277 153 D HA 0.193 4.833 4.640 -0.000 0.000 0.249 153 D C -0.863 175.648 176.300 0.350 0.000 1.134 153 D CA -0.055 54.119 54.000 0.290 0.000 0.863 153 D CB 2.003 42.913 40.800 0.184 0.000 1.143 153 D HN -0.093 nan 8.370 nan 0.000 0.458 154 V N 3.413 123.507 119.914 0.300 0.000 2.444 154 V HA 0.272 4.392 4.120 -0.000 0.000 0.294 154 V C -0.334 175.888 176.094 0.212 0.000 1.022 154 V CA -0.809 61.654 62.300 0.271 0.000 0.850 154 V CB 1.988 33.922 31.823 0.184 0.000 0.992 154 V HN 0.382 nan 8.190 nan 0.000 0.426 155 D N 4.556 125.066 120.400 0.183 0.000 2.505 155 D HA 0.539 5.179 4.640 -0.000 0.000 0.249 155 D C -0.961 175.439 176.300 0.165 0.000 1.082 155 D CA -0.410 53.684 54.000 0.158 0.000 0.839 155 D CB 2.893 43.766 40.800 0.121 0.000 1.317 155 D HN 0.190 nan 8.370 nan 0.000 0.497 156 L N 2.710 124.057 121.223 0.207 0.000 2.280 156 L HA 0.480 4.820 4.340 -0.000 0.000 0.287 156 L C -0.287 176.760 176.870 0.295 0.000 1.023 156 L CA -0.238 54.756 54.840 0.256 0.000 0.819 156 L CB 0.990 43.228 42.059 0.299 0.000 1.212 156 L HN 0.205 nan 8.230 nan 0.000 0.420 157 L N 3.965 125.310 121.223 0.204 0.000 2.359 157 L HA 0.689 5.029 4.340 -0.000 0.000 0.256 157 L C -2.429 174.311 176.870 -0.217 0.000 1.026 157 L CA -2.134 52.661 54.840 -0.075 0.000 0.828 157 L CB 2.147 44.164 42.059 -0.070 0.000 1.406 157 L HN 0.291 nan 8.230 nan 0.000 0.413 158 P HA 0.104 nan 4.420 nan 0.000 0.272 158 P C -0.151 177.047 177.300 -0.170 0.000 1.223 158 P CA -0.181 62.647 63.100 -0.453 0.000 0.784 158 P CB 0.618 31.896 31.700 -0.704 0.000 0.923 159 Q N 1.097 120.869 119.800 -0.046 0.000 2.181 159 Q HA -0.192 4.147 4.340 -0.000 0.000 0.205 159 Q C 1.694 177.645 176.000 -0.081 0.000 0.980 159 Q CA 1.496 57.280 55.803 -0.032 0.000 0.862 159 Q CB -0.106 28.633 28.738 0.001 0.000 0.905 159 Q HN 0.352 nan 8.270 nan 0.000 0.429 160 R N -0.281 120.103 120.500 -0.193 0.000 2.285 160 R HA 0.018 4.358 4.340 -0.000 0.000 0.213 160 R C 1.401 177.592 176.300 -0.181 0.000 1.068 160 R CA 0.061 56.019 56.100 -0.238 0.000 1.004 160 R CB 0.084 30.010 30.300 -0.622 0.000 0.873 160 R HN -0.000 nan 8.270 nan 0.000 0.467 161 S N -0.217 115.365 115.700 -0.196 0.000 2.552 161 S HA 0.237 4.707 4.470 -0.000 0.000 0.271 161 S C -0.170 174.474 174.600 0.073 0.000 1.168 161 S CA -0.482 57.692 58.200 -0.043 0.000 1.026 161 S CB 0.478 63.593 63.200 -0.143 0.000 1.120 161 S HN 0.317 nan 8.310 nan 0.000 0.514 162 N N -0.780 117.975 118.700 0.091 0.000 4.728 162 N HA -0.076 4.664 4.740 -0.000 0.000 0.381 162 N C -0.592 174.953 175.510 0.058 0.000 2.064 162 N CA -0.111 52.971 53.050 0.054 0.000 2.647 162 N CB -0.423 38.088 38.487 0.041 0.000 0.452 162 N HN 0.569 nan 8.380 nan 0.000 0.569 163 K N 0.489 120.890 120.400 0.001 0.000 2.217 163 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 163 K C 1.732 178.296 176.600 -0.060 0.000 1.051 163 K CA 1.308 57.576 56.287 -0.032 0.000 0.952 163 K CB -0.113 32.347 32.500 -0.066 0.000 0.736 163 K HN 0.566 nan 8.250 nan 0.000 0.453 164 G N 1.516 110.281 108.800 -0.058 0.000 2.394 164 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.214 164 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.214 164 G C 1.337 176.240 174.900 0.005 0.000 1.176 164 G CA 0.406 45.473 45.100 -0.056 0.000 0.786 164 G HN 0.178 nan 8.290 nan 0.000 0.533 165 N N 1.234 119.977 118.700 0.071 0.000 2.244 165 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 165 N C 2.459 178.073 175.510 0.174 0.000 1.016 165 N CA 1.136 54.288 53.050 0.171 0.000 0.866 165 N CB -0.281 38.356 38.487 0.250 0.000 0.980 165 N HN 0.301 nan 8.380 nan 0.000 0.430 166 A N 0.290 123.138 122.820 0.046 0.000 1.930 166 A HA -0.073 4.246 4.320 -0.000 0.000 0.217 166 A C 2.382 179.816 177.584 -0.250 0.000 1.175 166 A CA 1.604 53.430 52.037 -0.352 0.000 0.627 166 A CB -0.844 17.953 19.000 -0.339 0.000 0.815 166 A HN 0.225 nan 8.150 nan 0.000 0.443 167 T N 0.179 114.649 114.554 -0.140 0.000 2.708 167 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 167 T C 2.046 176.677 174.700 -0.116 0.000 1.037 167 T CA 1.768 63.783 62.100 -0.142 0.000 1.146 167 T CB -0.263 68.537 68.868 -0.112 0.000 0.865 167 T HN 0.634 nan 8.240 nan 0.000 0.435 168 Q N -0.531 119.243 119.800 -0.043 0.000 2.170 168 Q HA -0.117 4.222 4.340 -0.000 0.000 0.203 168 Q C 2.010 178.002 176.000 -0.014 0.000 0.976 168 Q CA 1.281 57.076 55.803 -0.014 0.000 0.858 168 Q CB -0.262 28.502 28.738 0.044 0.000 0.907 168 Q HN 0.647 nan 8.270 nan 0.000 0.433 169 Y N 0.956 121.164 120.300 -0.152 0.000 2.200 169 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 169 Y C 1.930 177.683 175.900 -0.245 0.000 1.137 169 Y CA 0.956 58.944 58.100 -0.186 0.000 1.163 169 Y CB -0.155 38.105 38.460 -0.332 0.000 0.988 169 Y HN 0.074 nan 8.280 nan 0.000 0.518 170 L N 0.732 121.736 121.223 -0.365 0.000 2.056 170 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 170 L C 2.272 178.903 176.870 -0.398 0.000 1.078 170 L CA 1.827 56.363 54.840 -0.507 0.000 0.749 170 L CB -0.864 40.894 42.059 -0.501 0.000 0.901 170 L HN 0.318 nan 8.230 nan 0.000 0.433 171 Q N -1.005 118.630 119.800 -0.274 0.000 2.061 171 Q HA -0.309 4.031 4.340 -0.000 0.000 0.204 171 Q C 2.220 178.097 176.000 -0.205 0.000 0.984 171 Q CA 2.117 57.795 55.803 -0.208 0.000 0.846 171 Q CB -0.307 28.354 28.738 -0.129 0.000 0.902 171 Q HN 0.660 nan 8.270 nan 0.000 0.421 172 Q N -0.083 119.598 119.800 -0.199 0.000 2.124 172 Q HA -0.253 4.086 4.340 -0.000 0.000 0.202 172 Q C 1.861 177.722 176.000 -0.233 0.000 0.977 172 Q CA 1.623 57.317 55.803 -0.181 0.000 0.850 172 Q CB -0.074 28.575 28.738 -0.148 0.000 0.901 172 Q HN 0.480 nan 8.270 nan 0.000 0.429 173 H N -0.213 118.592 119.070 -0.443 0.000 2.423 173 H HA 0.005 4.561 4.556 -0.000 0.000 0.297 173 H C 1.367 176.483 175.328 -0.354 0.000 1.075 173 H CA 1.506 57.288 56.048 -0.443 0.000 1.342 173 H CB 0.132 29.529 29.762 -0.609 0.000 1.395 173 H HN 0.257 nan 8.280 nan 0.000 0.530 174 L N -0.503 120.482 121.223 -0.396 0.000 2.607 174 L HA 0.309 4.649 4.340 -0.000 0.000 0.228 174 L C 1.104 177.807 176.870 -0.278 0.000 1.123 174 L CA 0.306 54.879 54.840 -0.446 0.000 0.890 174 L CB 0.136 41.827 42.059 -0.613 0.000 1.103 174 L HN 0.417 nan 8.230 nan 0.000 0.468 175 A N 0.260 122.949 122.820 -0.218 0.000 2.822 175 A HA -0.204 4.116 4.320 -0.000 0.000 0.287 175 A C 0.327 177.861 177.584 -0.085 0.000 1.479 175 A CA 0.876 52.833 52.037 -0.132 0.000 0.779 175 A CB -1.653 17.281 19.000 -0.110 0.000 1.022 175 A HN 0.257 nan 8.150 nan 0.000 0.532 176 M N 0.752 120.293 119.600 -0.099 0.000 2.268 176 M HA 0.407 4.887 4.480 -0.000 0.000 0.344 176 M C 0.408 176.680 176.300 -0.046 0.000 1.106 176 M CA -0.360 54.910 55.300 -0.050 0.000 1.010 176 M CB 1.249 33.819 32.600 -0.051 0.000 1.649 176 M HN 0.391 nan 8.290 nan 0.000 0.443 177 E N 3.161 123.351 120.200 -0.017 0.000 2.349 177 E HA 0.234 4.584 4.350 -0.000 0.000 0.262 177 E C -1.722 174.878 176.600 -0.001 0.000 1.088 177 E CA -1.587 54.809 56.400 -0.005 0.000 0.899 177 E CB 0.491 30.200 29.700 0.014 0.000 1.044 177 E HN 0.329 nan 8.360 nan 0.000 0.420 178 P HA -0.156 nan 4.420 nan 0.000 0.218 178 P C 1.333 178.658 177.300 0.043 0.000 1.148 178 P CA 1.600 64.710 63.100 0.017 0.000 0.822 178 P CB 0.184 31.901 31.700 0.029 0.000 0.784 179 S N -0.983 114.755 115.700 0.062 0.000 2.447 179 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 179 S C 1.675 176.398 174.600 0.205 0.000 1.006 179 S CA 0.959 59.228 58.200 0.115 0.000 0.957 179 S CB -1.026 62.231 63.200 0.095 0.000 0.773 179 S HN 0.277 nan 8.310 nan 0.000 0.507 180 Q N 0.841 120.697 119.800 0.093 0.000 2.280 180 Q HA 0.240 4.580 4.340 -0.000 0.000 0.201 180 Q C -0.432 175.442 176.000 -0.210 0.000 0.890 180 Q CA 0.121 55.925 55.803 0.002 0.000 0.947 180 Q CB 0.649 29.389 28.738 0.004 0.000 1.081 180 Q HN 0.423 nan 8.270 nan 0.000 0.502 181 T N 1.053 115.531 114.554 -0.127 0.000 2.855 181 T HA 0.528 4.878 4.350 -0.000 0.000 0.281 181 T C -1.192 173.421 174.700 -0.145 0.000 1.007 181 T CA -0.539 61.463 62.100 -0.163 0.000 1.009 181 T CB 1.561 70.384 68.868 -0.076 0.000 0.983 181 T HN -0.016 nan 8.240 nan 0.000 0.455 182 L N 4.545 125.672 121.223 -0.160 0.000 2.404 182 L HA 0.687 5.027 4.340 -0.000 0.000 0.272 182 L C -0.693 176.192 176.870 0.026 0.000 0.980 182 L CA -0.832 54.004 54.840 -0.007 0.000 0.836 182 L CB 1.324 43.427 42.059 0.072 0.000 1.238 182 L HN 0.540 nan 8.230 nan 0.000 0.408 183 V N 1.764 121.700 119.914 0.037 0.000 2.532 183 V HA 0.787 4.907 4.120 -0.000 0.000 0.295 183 V C -0.333 175.793 176.094 0.054 0.000 1.041 183 V CA -0.517 61.760 62.300 -0.037 0.000 0.926 183 V CB 1.135 32.823 31.823 -0.225 0.000 0.992 183 V HN 0.879 nan 8.190 nan 0.000 0.457 184 C N 3.564 122.895 119.300 0.052 0.000 2.441 184 C HA 1.027 5.487 4.460 -0.000 0.000 0.318 184 C C 0.663 175.727 174.990 0.124 0.000 1.222 184 C CA 0.070 59.193 59.018 0.174 0.000 1.474 184 C CB 0.445 28.311 27.740 0.210 0.000 2.125 184 C HN 1.479 nan 8.230 nan 0.000 0.479 185 G N 1.285 110.250 108.800 0.274 0.000 2.682 185 G HA2 0.691 4.650 3.960 -0.000 0.000 0.290 185 G HA3 0.691 4.650 3.960 -0.000 0.000 0.290 185 G C -0.544 174.477 174.900 0.202 0.000 1.425 185 G CA -0.043 45.187 45.100 0.216 0.000 0.807 185 G HN 0.647 nan 8.290 nan 0.000 0.482 186 D N -2.380 118.091 120.400 0.118 0.000 2.401 186 D HA 0.124 4.764 4.640 -0.000 0.000 0.269 186 D C 0.857 177.175 176.300 0.030 0.000 1.117 186 D CA 0.935 54.961 54.000 0.043 0.000 0.829 186 D CB 0.530 41.326 40.800 -0.006 0.000 1.350 186 D HN 0.683 nan 8.370 nan 0.000 0.529 187 S N -1.265 114.463 115.700 0.047 0.000 2.806 187 S HA 0.573 5.043 4.470 -0.000 0.000 0.306 187 S C 1.411 176.022 174.600 0.018 0.000 1.167 187 S CA -0.114 58.097 58.200 0.017 0.000 0.847 187 S CB 0.993 64.191 63.200 -0.003 0.000 1.216 187 S HN -0.021 nan 8.310 nan 0.000 0.532 188 G N 1.274 110.069 108.800 -0.009 0.000 2.470 188 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 188 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 188 G C 1.012 175.907 174.900 -0.008 0.000 1.121 188 G CA 0.976 46.073 45.100 -0.005 0.000 0.766 188 G HN 0.897 nan 8.290 nan 0.000 0.553 189 N N 0.204 118.904 118.700 -0.000 0.000 2.449 189 N HA 0.024 4.764 4.740 -0.000 0.000 0.191 189 N C 0.479 175.969 175.510 -0.034 0.000 1.161 189 N CA 0.513 53.564 53.050 0.001 0.000 0.863 189 N CB 0.135 38.636 38.487 0.024 0.000 0.980 189 N HN 0.151 nan 8.380 nan 0.000 0.458 190 D N -0.069 120.303 120.400 -0.047 0.000 2.433 190 D HA 0.217 4.857 4.640 -0.000 0.000 0.211 190 D C 1.666 177.846 176.300 -0.200 0.000 1.114 190 D CA -0.198 53.733 54.000 -0.115 0.000 0.837 190 D CB 0.617 41.409 40.800 -0.014 0.000 0.984 190 D HN 0.249 nan 8.370 nan 0.000 0.505 191 I N 1.429 121.889 120.570 -0.183 0.000 2.264 191 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 191 I C 2.481 178.347 176.117 -0.417 0.000 1.111 191 I CA 1.376 62.415 61.300 -0.436 0.000 1.382 191 I CB -0.214 37.468 38.000 -0.529 0.000 1.060 191 I HN 0.025 nan 8.210 nan 0.000 0.418 192 G N 0.764 109.413 108.800 -0.251 0.000 2.448 192 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 192 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 192 G C 1.692 176.471 174.900 -0.203 0.000 1.127 192 G CA 0.403 45.400 45.100 -0.172 0.000 0.766 192 G HN 0.289 nan 8.290 nan 0.000 0.552 193 L N -0.917 120.101 121.223 -0.343 0.000 2.072 193 L HA 0.096 4.436 4.340 -0.000 0.000 0.205 193 L C 2.475 179.083 176.870 -0.436 0.000 1.079 193 L CA 0.739 55.316 54.840 -0.437 0.000 0.752 193 L CB -0.308 41.346 42.059 -0.675 0.000 0.906 193 L HN 0.198 nan 8.230 nan 0.000 0.436 194 F N -0.240 119.573 119.950 -0.229 0.000 2.661 194 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 194 F C 2.262 178.099 175.800 0.061 0.000 1.137 194 F CA 0.406 58.279 58.000 -0.212 0.000 1.454 194 F CB -0.187 38.394 39.000 -0.698 0.000 1.103 194 F HN 0.067 nan 8.300 nan 0.000 0.577 195 E N -0.380 119.870 120.200 0.084 0.000 2.358 195 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 195 E C 0.890 177.608 176.600 0.196 0.000 1.010 195 E CA 0.367 56.894 56.400 0.211 0.000 0.856 195 E CB -0.002 29.737 29.700 0.064 0.000 0.795 195 E HN 0.133 nan 8.360 nan 0.000 0.504 196 T N 0.317 114.949 114.554 0.130 0.000 2.802 196 T HA -0.008 4.342 4.350 -0.000 0.000 0.305 196 T C 1.239 176.039 174.700 0.167 0.000 1.053 196 T CA 0.194 62.356 62.100 0.103 0.000 1.058 196 T CB 1.011 69.895 68.868 0.027 0.000 0.988 196 T HN 0.130 nan 8.240 nan 0.000 0.539 197 S N 0.180 115.948 115.700 0.114 0.000 2.631 197 S HA 0.391 4.861 4.470 -0.000 0.000 0.217 197 S C 0.800 175.455 174.600 0.091 0.000 0.958 197 S CA -0.425 57.840 58.200 0.109 0.000 0.920 197 S CB -0.078 63.168 63.200 0.078 0.000 0.776 197 S HN 0.790 nan 8.310 nan 0.000 0.517 198 A N 2.338 125.211 122.820 0.088 0.000 2.313 198 A HA 0.575 4.895 4.320 -0.000 0.000 0.261 198 A C 0.513 178.146 177.584 0.083 0.000 1.090 198 A CA -0.708 51.364 52.037 0.059 0.000 0.807 198 A CB 0.343 19.354 19.000 0.018 0.000 1.055 198 A HN 0.374 nan 8.150 nan 0.000 0.492 199 R N -0.162 120.334 120.500 -0.006 0.000 2.543 199 R HA 0.453 4.793 4.340 -0.000 0.000 0.277 199 R C 0.300 176.613 176.300 0.022 0.000 1.074 199 R CA 0.522 56.502 56.100 -0.199 0.000 1.076 199 R CB 0.366 30.208 30.300 -0.763 0.000 0.993 199 R HN 0.878 nan 8.270 nan 0.000 0.459 200 G N -0.357 108.618 108.800 0.293 0.000 2.612 200 G HA2 0.492 4.451 3.960 -0.000 0.000 0.298 200 G HA3 0.492 4.451 3.960 -0.000 0.000 0.298 200 G C -1.590 173.733 174.900 0.704 0.000 1.336 200 G CA -0.462 44.971 45.100 0.555 0.000 0.953 200 G HN 0.394 nan 8.290 nan 0.000 0.482 201 V N 1.948 122.257 119.914 0.658 0.000 2.588 201 V HA 0.666 4.786 4.120 -0.000 0.000 0.304 201 V C -0.833 175.463 176.094 0.336 0.000 1.042 201 V CA -0.948 61.653 62.300 0.501 0.000 0.877 201 V CB 1.422 33.530 31.823 0.476 0.000 0.996 201 V HN 0.608 nan 8.190 nan 0.000 0.425 202 I N 7.427 128.014 120.570 0.028 0.000 2.330 202 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 202 I C 0.216 176.264 176.117 -0.115 0.000 1.001 202 I CA -0.927 60.299 61.300 -0.123 0.000 1.193 202 I CB 1.870 39.615 38.000 -0.424 0.000 1.345 202 I HN 0.629 nan 8.210 nan 0.000 0.461 203 V N 3.660 123.547 119.914 -0.046 0.000 2.872 203 V HA 0.097 4.217 4.120 -0.000 0.000 0.307 203 V C 1.520 177.533 176.094 -0.135 0.000 1.072 203 V CA -0.380 61.871 62.300 -0.082 0.000 1.148 203 V CB 0.645 32.411 31.823 -0.095 0.000 0.954 203 V HN 0.910 nan 8.190 nan 0.000 0.490 204 R N 3.466 123.887 120.500 -0.132 0.000 2.127 204 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 204 R C 1.594 177.824 176.300 -0.116 0.000 1.134 204 R CA 2.141 58.165 56.100 -0.127 0.000 0.975 204 R CB -0.703 29.542 30.300 -0.092 0.000 0.865 204 R HN 1.005 nan 8.270 nan 0.000 0.447 205 N N 0.150 118.762 118.700 -0.147 0.000 2.375 205 N HA 0.067 4.806 4.740 -0.000 0.000 0.220 205 N C -0.548 174.891 175.510 -0.119 0.000 1.170 205 N CA 0.480 53.446 53.050 -0.140 0.000 0.833 205 N CB 0.040 38.389 38.487 -0.229 0.000 1.069 205 N HN 0.223 nan 8.380 nan 0.000 0.479 206 A N 0.698 123.456 122.820 -0.102 0.000 2.483 206 A HA 0.082 4.402 4.320 -0.000 0.000 0.238 206 A C 0.697 178.255 177.584 -0.043 0.000 1.070 206 A CA -0.172 51.823 52.037 -0.070 0.000 0.770 206 A CB 0.424 19.377 19.000 -0.079 0.000 1.008 206 A HN 0.287 nan 8.150 nan 0.000 0.497 207 Q N 1.020 120.804 119.800 -0.027 0.000 2.417 207 Q HA 0.125 4.464 4.340 -0.000 0.000 0.241 207 Q C -1.551 174.451 176.000 0.002 0.000 1.008 207 Q CA -1.608 54.182 55.803 -0.020 0.000 0.901 207 Q CB -0.068 28.651 28.738 -0.032 0.000 1.259 207 Q HN 0.454 nan 8.270 nan 0.000 0.489 208 P HA -0.211 nan 4.420 nan 0.000 0.216 208 P C 0.515 177.871 177.300 0.093 0.000 1.153 208 P CA 1.579 64.701 63.100 0.036 0.000 0.858 208 P CB 0.365 32.072 31.700 0.012 0.000 0.789 209 E N -0.656 119.585 120.200 0.068 0.000 2.085 209 E HA -0.180 4.169 4.350 -0.000 0.000 0.194 209 E C 1.897 178.634 176.600 0.229 0.000 0.994 209 E CA 0.871 57.358 56.400 0.146 0.000 0.801 209 E CB -1.435 28.300 29.700 0.058 0.000 0.743 209 E HN 0.140 nan 8.360 nan 0.000 0.453 210 L N 0.452 121.762 121.223 0.145 0.000 2.056 210 L HA -0.065 4.274 4.340 -0.000 0.000 0.207 210 L C 1.975 178.977 176.870 0.219 0.000 1.078 210 L CA 1.532 56.467 54.840 0.158 0.000 0.749 210 L CB -0.410 41.678 42.059 0.047 0.000 0.901 210 L HN 0.155 nan 8.230 nan 0.000 0.433 211 L N -1.231 120.083 121.223 0.151 0.000 2.046 211 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 211 L C 2.640 179.662 176.870 0.254 0.000 1.077 211 L CA 1.581 56.513 54.840 0.154 0.000 0.747 211 L CB -0.883 41.228 42.059 0.088 0.000 0.896 211 L HN 0.428 nan 8.230 nan 0.000 0.432 212 H N -1.092 118.080 119.070 0.170 0.000 2.387 212 H HA -0.260 4.296 4.556 -0.000 0.000 0.299 212 H C 1.935 177.393 175.328 0.217 0.000 1.090 212 H CA 1.803 57.947 56.048 0.160 0.000 1.332 212 H CB -0.295 29.556 29.762 0.147 0.000 1.386 212 H HN 0.380 nan 8.280 nan 0.000 0.516 213 W N 0.205 121.554 121.300 0.081 0.000 2.335 213 W HA -0.292 4.368 4.660 -0.000 0.000 0.311 213 W C 2.131 178.727 176.519 0.128 0.000 1.213 213 W CA 2.227 59.642 57.345 0.117 0.000 1.274 213 W CB -0.969 28.578 29.460 0.146 0.000 1.148 213 W HN 0.294 nan 8.180 nan 0.000 0.498 214 Y N 1.602 122.027 120.300 0.208 0.000 2.165 214 Y HA -0.333 4.216 4.550 -0.000 0.000 0.286 214 Y C 2.220 178.035 175.900 -0.142 0.000 1.155 214 Y CA 2.474 60.592 58.100 0.031 0.000 1.164 214 Y CB -0.623 37.861 38.460 0.041 0.000 0.978 214 Y HN -0.114 nan 8.280 nan 0.000 0.513 215 D N -0.165 120.173 120.400 -0.104 0.000 2.182 215 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 215 D C 1.901 177.962 176.300 -0.397 0.000 0.986 215 D CA 1.724 55.594 54.000 -0.217 0.000 0.847 215 D CB -0.181 40.571 40.800 -0.079 0.000 0.942 215 D HN 0.613 nan 8.370 nan 0.000 0.467 216 Q N -1.762 117.717 119.800 -0.535 0.000 2.304 216 Q HA 0.019 4.358 4.340 -0.000 0.000 0.204 216 Q C 1.356 176.740 176.000 -1.026 0.000 0.936 216 Q CA 0.483 55.825 55.803 -0.767 0.000 0.878 216 Q CB 0.191 28.415 28.738 -0.857 0.000 0.983 216 Q HN 0.347 nan 8.270 nan 0.000 0.516 217 W N 0.303 121.102 121.300 -0.834 0.000 2.998 217 W HA 0.336 4.996 4.660 -0.000 0.000 0.336 217 W C 0.753 176.932 176.519 -0.566 0.000 1.112 217 W CA -0.425 56.434 57.345 -0.810 0.000 1.682 217 W CB 0.280 28.962 29.460 -1.296 0.000 1.065 217 W HN -0.059 nan 8.180 nan 0.000 0.570 218 G N 1.964 110.497 108.800 -0.444 0.000 2.225 218 G HA2 0.090 4.050 3.960 -0.000 0.000 0.245 218 G HA3 0.090 4.050 3.960 -0.000 0.000 0.245 218 G C -0.322 174.523 174.900 -0.093 0.000 1.249 218 G CA 0.268 45.229 45.100 -0.232 0.000 0.919 218 G HN -0.050 nan 8.290 nan 0.000 0.486 219 D N 0.133 120.600 120.400 0.112 0.000 2.650 219 D HA 0.284 4.924 4.640 -0.000 0.000 0.255 219 D C 1.933 178.247 176.300 0.024 0.000 1.135 219 D CA 0.050 54.028 54.000 -0.037 0.000 1.099 219 D CB 1.567 42.309 40.800 -0.097 0.000 1.273 219 D HN 0.314 nan 8.370 nan 0.000 0.628 220 S N -0.570 115.151 115.700 0.036 0.000 2.515 220 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 220 S C 1.463 176.194 174.600 0.220 0.000 0.987 220 S CA 0.585 58.864 58.200 0.131 0.000 0.936 220 S CB -0.264 62.995 63.200 0.099 0.000 0.766 220 S HN 0.522 nan 8.310 nan 0.000 0.528 221 R N 0.398 120.958 120.500 0.101 0.000 2.297 221 R HA 0.203 4.543 4.340 -0.000 0.000 0.197 221 R C -0.212 176.338 176.300 0.417 0.000 0.943 221 R CA 0.093 56.308 56.100 0.191 0.000 1.038 221 R CB -0.535 29.776 30.300 0.017 0.000 0.957 221 R HN 0.525 nan 8.270 nan 0.000 0.484 222 H N 0.325 119.693 119.070 0.497 0.000 2.594 222 H HA 0.140 4.695 4.556 -0.000 0.000 0.304 222 H C -1.664 174.001 175.328 0.561 0.000 1.068 222 H CA -0.918 55.465 56.048 0.558 0.000 1.308 222 H CB 0.913 31.023 29.762 0.579 0.000 1.409 222 H HN 0.109 nan 8.280 nan 0.000 0.460 223 Y N 3.593 124.181 120.300 0.479 0.000 2.331 223 Y HA 0.261 4.810 4.550 -0.000 0.000 0.338 223 Y C -0.187 175.657 175.900 -0.094 0.000 0.992 223 Y CA -1.066 57.094 58.100 0.100 0.000 1.121 223 Y CB 0.646 39.031 38.460 -0.126 0.000 1.184 223 Y HN 0.497 nan 8.280 nan 0.000 0.469 224 R N 5.222 125.242 120.500 -0.800 0.000 2.205 224 R HA 0.583 4.923 4.340 -0.000 0.000 0.342 224 R C -0.612 175.066 176.300 -1.037 0.000 1.058 224 R CA -0.332 55.260 56.100 -0.846 0.000 0.904 224 R CB 0.244 30.052 30.300 -0.820 0.000 1.089 224 R HN 0.833 nan 8.270 nan 0.000 0.471 225 A N 3.086 125.461 122.820 -0.740 0.000 2.351 225 A HA 0.103 4.423 4.320 -0.000 0.000 0.257 225 A C 0.599 178.013 177.584 -0.283 0.000 1.087 225 A CA -0.218 51.526 52.037 -0.488 0.000 0.798 225 A CB 0.721 19.657 19.000 -0.106 0.000 1.033 225 A HN 0.902 nan 8.150 nan 0.000 0.488 226 Q N 0.374 120.079 119.800 -0.159 0.000 2.339 226 Q HA 0.048 4.388 4.340 -0.000 0.000 0.205 226 Q C 0.296 176.264 176.000 -0.054 0.000 0.925 226 Q CA 0.511 56.255 55.803 -0.099 0.000 0.898 226 Q CB 0.101 28.805 28.738 -0.057 0.000 1.013 226 Q HN 0.715 nan 8.270 nan 0.000 0.504 227 S N 1.411 117.096 115.700 -0.025 0.000 2.601 227 S HA 0.241 4.711 4.470 -0.000 0.000 0.271 227 S C 0.125 174.722 174.600 -0.006 0.000 1.305 227 S CA -0.616 57.587 58.200 0.005 0.000 1.022 227 S CB 1.276 64.494 63.200 0.031 0.000 0.940 227 S HN 0.299 nan 8.310 nan 0.000 0.525 228 S N 0.922 116.639 115.700 0.029 0.000 2.681 228 S HA 0.727 5.196 4.470 -0.000 0.000 0.299 228 S C -0.186 174.459 174.600 0.076 0.000 1.113 228 S CA -0.541 57.656 58.200 -0.005 0.000 1.013 228 S CB 0.509 63.738 63.200 0.049 0.000 1.076 228 S HN 0.894 nan 8.310 nan 0.000 0.534 229 H N 0.332 119.394 119.070 -0.013 0.000 1.452 229 H HA -0.260 4.295 4.556 -0.000 0.000 0.090 229 H C 1.734 177.030 175.328 -0.052 0.000 2.899 229 H CA 1.000 57.035 56.048 -0.022 0.000 1.901 229 H CB -1.559 28.180 29.762 -0.038 0.000 2.257 229 H HN 1.003 nan 8.280 nan 0.000 0.961 230 A N 0.421 123.265 122.820 0.039 0.000 1.986 230 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 230 A C 2.617 180.154 177.584 -0.077 0.000 1.171 230 A CA 2.675 54.615 52.037 -0.162 0.000 0.640 230 A CB -1.437 17.363 19.000 -0.334 0.000 0.811 230 A HN 0.863 nan 8.150 nan 0.000 0.451 231 G N -0.604 108.211 108.800 0.025 0.000 2.450 231 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.220 231 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.220 231 G C 1.647 176.574 174.900 0.045 0.000 1.130 231 G CA 1.327 46.481 45.100 0.090 0.000 0.760 231 G HN 0.847 nan 8.290 nan 0.000 0.557 232 A N 0.551 123.394 122.820 0.038 0.000 1.969 232 A HA 0.115 4.434 4.320 -0.000 0.000 0.218 232 A C 2.348 179.987 177.584 0.093 0.000 1.169 232 A CA 1.050 53.125 52.037 0.063 0.000 0.635 232 A CB -0.241 18.785 19.000 0.043 0.000 0.810 232 A HN 0.409 nan 8.150 nan 0.000 0.445 233 I N -0.724 119.870 120.570 0.040 0.000 2.286 233 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 233 I C 2.363 178.497 176.117 0.029 0.000 1.104 233 I CA 0.835 62.162 61.300 0.045 0.000 1.397 233 I CB -0.319 37.639 38.000 -0.071 0.000 1.072 233 I HN 0.274 nan 8.210 nan 0.000 0.417 234 L N 0.620 121.822 121.223 -0.034 0.000 2.046 234 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 234 L C 2.667 179.492 176.870 -0.074 0.000 1.077 234 L CA 1.532 56.311 54.840 -0.102 0.000 0.747 234 L CB -0.450 41.519 42.059 -0.151 0.000 0.896 234 L HN 0.339 nan 8.230 nan 0.000 0.432 235 E N 0.185 120.377 120.200 -0.014 0.000 2.051 235 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 235 E C 2.152 178.747 176.600 -0.008 0.000 0.991 235 E CA 1.295 57.700 56.400 0.007 0.000 0.799 235 E CB 0.010 29.764 29.700 0.091 0.000 0.748 235 E HN 0.464 nan 8.360 nan 0.000 0.449 236 A N 1.118 123.999 122.820 0.101 0.000 1.902 236 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 236 A C 2.185 179.895 177.584 0.209 0.000 1.181 236 A CA 1.258 53.383 52.037 0.147 0.000 0.623 236 A CB -0.625 18.636 19.000 0.436 0.000 0.818 236 A HN 0.357 nan 8.150 nan 0.000 0.443 237 I N -0.306 120.395 120.570 0.217 0.000 2.264 237 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 237 I C 2.886 179.058 176.117 0.091 0.000 1.111 237 I CA 1.108 62.568 61.300 0.266 0.000 1.382 237 I CB -0.255 37.852 38.000 0.178 0.000 1.060 237 I HN 0.389 nan 8.210 nan 0.000 0.418 238 A N -0.133 122.663 122.820 -0.039 0.000 1.898 238 A HA -0.251 4.069 4.320 -0.000 0.000 0.214 238 A C 2.159 179.626 177.584 -0.194 0.000 1.183 238 A CA 1.662 53.635 52.037 -0.107 0.000 0.622 238 A CB -0.826 18.098 19.000 -0.127 0.000 0.824 238 A HN 0.498 nan 8.150 nan 0.000 0.444 239 H N -0.930 117.889 119.070 -0.418 0.000 2.319 239 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 239 H C 1.096 176.003 175.328 -0.702 0.000 1.092 239 H CA 2.133 57.752 56.048 -0.715 0.000 1.302 239 H CB -0.385 28.555 29.762 -1.369 0.000 1.373 239 H HN 0.459 nan 8.280 nan 0.000 0.497 240 F N 0.219 119.858 119.950 -0.519 0.000 2.731 240 F HA 0.098 4.625 4.527 -0.000 0.000 0.304 240 F C 0.616 175.987 175.800 -0.715 0.000 1.133 240 F CA 0.486 58.035 58.000 -0.752 0.000 1.380 240 F CB -0.102 38.261 39.000 -1.063 0.000 1.079 240 F HN 0.164 nan 8.300 nan 0.000 0.550 241 D N 0.807 121.025 120.400 -0.304 0.000 2.697 241 D HA -0.274 4.366 4.640 -0.000 0.000 0.235 241 D C -0.105 176.179 176.300 -0.027 0.000 1.167 241 D CA 0.449 54.362 54.000 -0.146 0.000 0.656 241 D CB -1.250 39.467 40.800 -0.139 0.000 1.025 241 D HN 0.272 nan 8.370 nan 0.000 0.419 242 F N -0.146 119.858 119.950 0.089 0.000 2.370 242 F HA 0.380 4.907 4.527 -0.000 0.000 0.319 242 F C 1.757 177.613 175.800 0.093 0.000 1.129 242 F CA -1.041 57.016 58.000 0.094 0.000 1.109 242 F CB 0.587 39.652 39.000 0.109 0.000 1.262 242 F HN -0.066 nan 8.300 nan 0.000 0.534 243 L N 1.321 122.734 121.223 0.316 0.000 3.678 243 L HA -0.285 4.055 4.340 -0.000 0.000 0.425 243 L C 0.287 177.262 176.870 0.174 0.000 1.240 243 L CA -0.453 54.509 54.840 0.205 0.000 0.876 243 L CB -2.335 39.852 42.059 0.214 0.000 1.766 243 L HN 0.558 nan 8.230 nan 0.000 0.917 244 S N 0.000 115.790 115.700 0.150 0.000 2.498 244 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 244 S CA 0.000 58.260 58.200 0.100 0.000 1.107 244 S CB 0.000 63.247 63.200 0.078 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517