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 1lx7_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALXDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF XXXXXXXXXX XXXXXXXXXX SXEEWQAXGV XNYEXESATL DATA SEQUENCE LTXCASQGLR AGXVAGVIVN XXXXXXXXXX TXKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.570 176.600 -0.050 0.000 0.988 3 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 3 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 4 S N 0.444 116.099 115.700 -0.076 0.000 2.548 4 S HA 0.582 5.052 4.470 -0.000 0.000 0.286 4 S C -0.330 174.192 174.600 -0.130 0.000 1.098 4 S CA -0.355 57.788 58.200 -0.096 0.000 0.930 4 S CB 1.520 64.648 63.200 -0.119 0.000 1.070 4 S HN 0.518 nan 8.310 nan 0.000 0.480 5 D N 1.344 121.671 120.400 -0.122 0.000 2.347 5 D HA 0.088 4.728 4.640 -0.000 0.000 0.213 5 D C 0.849 177.016 176.300 -0.222 0.000 0.985 5 D CA 0.916 54.826 54.000 -0.149 0.000 0.879 5 D CB 0.188 40.928 40.800 -0.099 0.000 0.919 5 D HN 0.451 nan 8.370 nan 0.000 0.526 6 V N -2.979 116.807 119.914 -0.213 0.000 2.960 6 V HA 0.380 4.500 4.120 -0.000 0.000 0.315 6 V C 0.817 176.764 176.094 -0.244 0.000 1.087 6 V CA -0.888 61.269 62.300 -0.238 0.000 0.982 6 V CB 1.356 33.118 31.823 -0.102 0.000 1.039 6 V HN -0.270 nan 8.190 nan 0.000 0.437 7 F N 0.496 120.401 119.950 -0.075 0.000 2.325 7 F HA 0.120 4.647 4.527 -0.000 0.000 0.299 7 F C 1.974 177.540 175.800 -0.389 0.000 1.090 7 F CA 2.127 60.001 58.000 -0.211 0.000 1.392 7 F CB -0.468 38.400 39.000 -0.220 0.000 1.053 7 F HN 0.749 nan 8.300 nan 0.000 0.521 8 H N -2.191 116.928 119.070 0.082 0.000 2.521 8 H HA 0.244 4.800 4.556 -0.000 0.000 0.267 8 H C 1.975 177.316 175.328 0.023 0.000 0.963 8 H CA 0.285 56.366 56.048 0.055 0.000 1.175 8 H CB -0.270 29.493 29.762 0.001 0.000 1.450 8 H HN -0.048 nan 8.280 nan 0.000 0.472 9 L N 0.286 121.529 121.223 0.033 0.000 2.265 9 L HA 0.047 4.387 4.340 -0.000 0.000 0.215 9 L C 1.072 177.995 176.870 0.087 0.000 1.117 9 L CA 0.883 55.769 54.840 0.077 0.000 0.782 9 L CB -0.586 41.472 42.059 -0.001 0.000 0.914 9 L HN 0.562 nan 8.230 nan 0.000 0.441 10 G N 1.211 109.948 108.800 -0.105 0.000 2.314 10 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.292 10 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.292 10 G C -0.237 174.653 174.900 -0.017 0.000 1.059 10 G CA 0.166 45.133 45.100 -0.222 0.000 0.982 10 G HN 0.265 nan 8.290 nan 0.000 0.505 11 L N -0.618 120.593 121.223 -0.020 0.000 2.309 11 L HA 0.901 5.240 4.340 -0.000 0.000 0.261 11 L C 0.647 177.500 176.870 -0.028 0.000 1.021 11 L CA -0.614 54.227 54.840 0.000 0.000 0.823 11 L CB 2.490 44.561 42.059 0.020 0.000 1.366 11 L HN 0.383 nan 8.230 nan 0.000 0.423 12 T N -3.351 111.191 114.554 -0.020 0.000 2.924 12 T HA 0.340 4.689 4.350 -0.000 0.000 0.291 12 T C 0.474 175.160 174.700 -0.023 0.000 1.045 12 T CA -0.775 61.307 62.100 -0.030 0.000 1.015 12 T CB 2.235 71.087 68.868 -0.027 0.000 1.103 12 T HN 0.495 nan 8.240 nan 0.000 0.496 13 K N 1.442 121.826 120.400 -0.027 0.000 2.044 13 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 13 K C 2.023 178.613 176.600 -0.016 0.000 1.049 13 K CA 2.236 58.510 56.287 -0.021 0.000 0.927 13 K CB -0.848 31.638 32.500 -0.023 0.000 0.713 13 K HN 0.715 nan 8.250 nan 0.000 0.443 14 N N 0.362 119.052 118.700 -0.017 0.000 2.272 14 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 14 N C 1.021 176.524 175.510 -0.011 0.000 1.014 14 N CA 1.654 54.696 53.050 -0.014 0.000 0.870 14 N CB -0.136 38.343 38.487 -0.014 0.000 0.975 14 N HN 0.267 nan 8.380 nan 0.000 0.433 15 D N -0.280 120.114 120.400 -0.010 0.000 2.178 15 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 15 D C 1.478 177.776 176.300 -0.003 0.000 0.980 15 D CA 0.734 54.730 54.000 -0.007 0.000 0.842 15 D CB -0.065 40.733 40.800 -0.002 0.000 0.948 15 D HN 0.304 nan 8.370 nan 0.000 0.472 16 L N 0.555 121.776 121.223 -0.004 0.000 2.395 16 L HA -0.021 4.319 4.340 -0.000 0.000 0.218 16 L C 0.790 177.656 176.870 -0.006 0.000 1.130 16 L CA 0.639 55.477 54.840 -0.003 0.000 0.826 16 L CB -0.486 41.567 42.059 -0.010 0.000 0.941 16 L HN 0.022 nan 8.230 nan 0.000 0.451 17 Q N -0.323 119.473 119.800 -0.007 0.000 2.434 17 Q HA -0.301 4.039 4.340 -0.000 0.000 0.299 17 Q C 1.171 177.165 176.000 -0.010 0.000 1.286 17 Q CA 0.407 56.206 55.803 -0.008 0.000 0.872 17 Q CB -2.210 26.526 28.738 -0.004 0.000 1.193 17 Q HN 0.634 nan 8.270 nan 0.000 0.466 18 G N -1.857 106.935 108.800 -0.013 0.000 2.176 18 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.253 18 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.253 18 G C 0.297 175.183 174.900 -0.023 0.000 0.979 18 G CA 0.175 45.265 45.100 -0.017 0.000 0.641 18 G HN 1.162 nan 8.290 nan 0.000 0.530 19 A N 0.430 123.234 122.820 -0.025 0.000 2.511 19 A HA 0.600 4.919 4.320 -0.000 0.000 0.242 19 A C 1.457 179.005 177.584 -0.060 0.000 1.069 19 A CA 1.798 53.812 52.037 -0.038 0.000 0.763 19 A CB 0.237 19.217 19.000 -0.033 0.000 1.001 19 A HN 1.649 nan 8.150 nan 0.000 0.498 20 T N 0.197 114.705 114.554 -0.077 0.000 3.043 20 T HA 0.424 4.774 4.350 -0.000 0.000 0.272 20 T C 0.023 174.621 174.700 -0.171 0.000 0.990 20 T CA 0.022 62.059 62.100 -0.104 0.000 0.897 20 T CB -0.449 68.376 68.868 -0.071 0.000 1.111 20 T HN 0.555 nan 8.240 nan 0.000 0.529 21 L N 1.480 122.603 121.223 -0.166 0.000 2.410 21 L HA 0.861 5.201 4.340 -0.000 0.000 0.270 21 L C -1.530 175.218 176.870 -0.204 0.000 0.983 21 L CA -0.971 53.742 54.840 -0.212 0.000 0.822 21 L CB 1.918 43.902 42.059 -0.126 0.000 1.285 21 L HN 0.221 nan 8.230 nan 0.000 0.409 22 A N 5.674 128.318 122.820 -0.294 0.000 2.393 22 A HA 0.738 5.057 4.320 -0.000 0.000 0.306 22 A C -1.099 176.453 177.584 -0.053 0.000 1.050 22 A CA -0.543 51.398 52.037 -0.160 0.000 0.724 22 A CB 1.283 20.179 19.000 -0.173 0.000 1.248 22 A HN 0.662 nan 8.150 nan 0.000 0.424 23 I N 2.483 123.060 120.570 0.012 0.000 2.336 23 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 23 I C -0.262 175.905 176.117 0.083 0.000 0.991 23 I CA -0.737 60.589 61.300 0.042 0.000 1.227 23 I CB 1.820 39.832 38.000 0.019 0.000 1.366 23 I HN 0.450 nan 8.210 nan 0.000 0.466 24 V N 5.587 125.569 119.914 0.112 0.000 2.266 24 V HA 0.475 4.595 4.120 -0.000 0.000 0.266 24 V C -2.440 173.706 176.094 0.087 0.000 1.036 24 V CA -1.736 60.640 62.300 0.127 0.000 0.828 24 V CB 0.184 32.117 31.823 0.184 0.000 1.081 24 V HN 0.480 nan 8.190 nan 0.000 0.449 25 P HA 0.302 nan 4.420 nan 0.000 0.279 25 P C 0.987 178.319 177.300 0.053 0.000 1.282 25 P CA 0.250 63.376 63.100 0.044 0.000 0.788 25 P CB 1.694 33.406 31.700 0.020 0.000 1.139 26 G N -0.510 108.314 108.800 0.040 0.000 2.453 26 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.215 26 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.215 26 G C 0.307 175.224 174.900 0.028 0.000 1.147 26 G CA 0.246 45.370 45.100 0.040 0.000 0.802 26 G HN 0.698 nan 8.290 nan 0.000 0.535 27 D N -0.916 119.496 120.400 0.020 0.000 2.419 27 D HA 0.304 4.944 4.640 -0.000 0.000 0.234 27 D C -2.426 173.881 176.300 0.012 0.000 1.014 27 D CA -1.712 52.293 54.000 0.009 0.000 0.919 27 D CB 2.221 43.021 40.800 -0.000 0.000 1.366 27 D HN -0.170 nan 8.370 nan 0.000 0.490 28 P HA -0.111 nan 4.420 nan 0.000 0.216 28 P C 0.813 178.109 177.300 -0.007 0.000 1.150 28 P CA 1.067 64.191 63.100 0.040 0.000 0.837 28 P CB 0.273 32.010 31.700 0.061 0.000 0.786 29 D N -1.017 119.372 120.400 -0.018 0.000 2.144 29 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 29 D C 2.063 178.311 176.300 -0.087 0.000 0.984 29 D CA 1.048 55.020 54.000 -0.046 0.000 0.834 29 D CB -0.297 40.485 40.800 -0.030 0.000 0.955 29 D HN 0.148 nan 8.370 nan 0.000 0.465 30 R N 0.683 121.143 120.500 -0.066 0.000 2.115 30 R HA -0.065 4.275 4.340 -0.000 0.000 0.226 30 R C 2.220 178.446 176.300 -0.124 0.000 1.100 30 R CA 0.512 56.566 56.100 -0.077 0.000 0.980 30 R CB -0.056 30.221 30.300 -0.038 0.000 0.875 30 R HN -0.047 nan 8.270 nan 0.000 0.445 31 V N 1.413 121.248 119.914 -0.131 0.000 2.287 31 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 31 V C 2.016 177.826 176.094 -0.474 0.000 1.053 31 V CA 2.146 64.326 62.300 -0.200 0.000 1.027 31 V CB -0.458 31.305 31.823 -0.101 0.000 0.646 31 V HN 0.438 nan 8.190 nan 0.000 0.447 32 E N -0.101 119.739 120.200 -0.599 0.000 2.085 32 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 32 E C 2.284 178.561 176.600 -0.539 0.000 0.994 32 E CA 1.563 57.428 56.400 -0.892 0.000 0.801 32 E CB -0.192 29.170 29.700 -0.564 0.000 0.743 32 E HN 0.550 nan 8.360 nan 0.000 0.453 33 K N 1.025 121.240 120.400 -0.308 0.000 2.057 33 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 33 K C 2.071 178.566 176.600 -0.175 0.000 1.049 33 K CA 1.200 57.370 56.287 -0.196 0.000 0.931 33 K CB -0.075 32.349 32.500 -0.128 0.000 0.714 33 K HN 0.047 nan 8.250 nan 0.000 0.440 34 I N 0.828 121.292 120.570 -0.177 0.000 2.202 34 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 34 I C 2.502 178.541 176.117 -0.129 0.000 1.091 34 I CA 1.174 62.400 61.300 -0.122 0.000 1.368 34 I CB -0.388 37.557 38.000 -0.092 0.000 1.058 34 I HN 0.257 nan 8.210 nan 0.000 0.410 35 A N 0.824 123.515 122.820 -0.214 0.000 1.902 35 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 35 A C 2.517 180.038 177.584 -0.106 0.000 1.181 35 A CA 1.828 53.775 52.037 -0.150 0.000 0.623 35 A CB -0.878 17.969 19.000 -0.255 0.000 0.818 35 A HN 0.438 nan 8.150 nan 0.000 0.443 36 A N -0.663 122.050 122.820 -0.178 0.000 2.076 36 A HA 0.150 4.470 4.320 -0.000 0.000 0.220 36 A C 1.305 178.861 177.584 -0.047 0.000 1.160 36 A CA 0.681 52.660 52.037 -0.097 0.000 0.653 36 A CB -0.486 18.440 19.000 -0.122 0.000 0.801 36 A HN 0.484 nan 8.150 nan 0.000 0.455 40 K N -0.558 119.871 120.400 0.050 0.000 3.156 40 K HA -0.142 4.178 4.320 -0.000 0.000 0.266 40 K C -2.398 174.257 176.600 0.091 0.000 0.966 40 K CA 0.360 56.681 56.287 0.057 0.000 0.719 40 K CB -1.300 31.223 32.500 0.039 0.000 1.333 40 K HN 0.245 nan 8.250 nan 0.000 0.468 41 P HA 0.127 nan 4.420 nan 0.000 0.271 41 P C -0.516 176.943 177.300 0.264 0.000 1.220 41 P CA -0.019 63.236 63.100 0.258 0.000 0.768 41 P CB 1.580 33.449 31.700 0.282 0.000 0.848 42 V N 3.655 123.696 119.914 0.212 0.000 2.777 42 V HA 0.313 4.433 4.120 -0.000 0.000 0.306 42 V C -0.554 175.267 176.094 -0.455 0.000 1.112 42 V CA -1.063 61.170 62.300 -0.112 0.000 0.917 42 V CB 2.133 33.910 31.823 -0.077 0.000 1.018 42 V HN 0.487 nan 8.190 nan 0.000 0.426 43 K N 5.444 125.182 120.400 -1.103 0.000 2.349 43 K HA 0.400 4.720 4.320 -0.000 0.000 0.289 43 K C 0.465 176.715 176.600 -0.583 0.000 1.064 43 K CA -0.329 55.104 56.287 -1.424 0.000 0.947 43 K CB 1.008 32.580 32.500 -1.547 0.000 1.007 43 K HN 0.823 nan 8.250 nan 0.000 0.478 44 L N 2.853 123.862 121.223 -0.357 0.000 2.145 44 L HA 0.211 4.551 4.340 -0.000 0.000 0.201 44 L C 0.732 177.547 176.870 -0.091 0.000 1.075 44 L CA 0.397 55.146 54.840 -0.151 0.000 0.773 44 L CB 0.050 42.081 42.059 -0.048 0.000 0.936 44 L HN 0.734 nan 8.230 nan 0.000 0.451 45 A N -1.403 121.380 122.820 -0.061 0.000 2.586 45 A HA 0.625 4.944 4.320 -0.000 0.000 0.290 45 A C -1.153 176.425 177.584 -0.011 0.000 1.086 45 A CA -0.298 51.741 52.037 0.002 0.000 0.665 45 A CB 1.678 20.786 19.000 0.179 0.000 1.279 45 A HN -0.162 nan 8.150 nan 0.000 0.423 46 S N -0.095 115.503 115.700 -0.170 0.000 2.614 46 S HA 0.605 5.075 4.470 -0.000 0.000 0.259 46 S C -1.979 172.363 174.600 -0.429 0.000 1.118 46 S CA -0.298 57.816 58.200 -0.144 0.000 1.065 46 S CB 0.126 63.270 63.200 -0.093 0.000 1.121 46 S HN 0.821 nan 8.310 nan 0.000 0.458 47 H N 3.214 122.371 119.070 0.145 0.000 2.924 47 H HA 0.642 5.198 4.556 -0.000 0.000 0.333 47 H C 0.485 175.895 175.328 0.138 0.000 0.979 47 H CA -0.606 55.532 56.048 0.150 0.000 1.326 47 H CB 1.121 31.000 29.762 0.195 0.000 1.600 47 H HN 0.701 nan 8.280 nan 0.000 0.520 48 R N 1.083 121.655 120.500 0.121 0.000 3.815 48 R HA -0.299 4.041 4.340 -0.000 0.000 0.470 48 R C 0.595 176.799 176.300 -0.160 0.000 0.241 48 R CA 1.514 57.607 56.100 -0.011 0.000 1.481 48 R CB -0.715 29.593 30.300 0.015 0.000 0.988 48 R HN 0.621 nan 8.270 nan 0.000 0.570 49 E N 0.697 120.624 120.200 -0.454 0.000 2.472 49 E HA -0.008 4.342 4.350 -0.000 0.000 0.200 49 E C -0.095 176.191 176.600 -0.523 0.000 1.046 49 E CA 0.898 56.962 56.400 -0.560 0.000 0.871 49 E CB -0.069 29.183 29.700 -0.746 0.000 0.806 49 E HN 0.198 nan 8.360 nan 0.000 0.533 50 F N 0.451 120.467 119.950 0.111 0.000 2.303 50 F HA 0.304 4.830 4.527 -0.000 0.000 0.368 50 F C 0.155 176.038 175.800 0.138 0.000 1.105 50 F CA -0.713 57.364 58.000 0.128 0.000 1.153 50 F CB 1.048 40.142 39.000 0.156 0.000 1.362 50 F HN -0.365 nan 8.300 nan 0.000 0.511 51 T N 1.865 116.575 114.554 0.259 0.000 2.758 51 T HA 0.426 4.776 4.350 -0.000 0.000 0.285 51 T C -0.048 174.829 174.700 0.294 0.000 0.981 51 T CA -0.519 61.724 62.100 0.237 0.000 0.965 51 T CB 1.217 70.214 68.868 0.215 0.000 0.927 51 T HN 0.377 nan 8.240 nan 0.000 0.448 52 T N 3.376 118.091 114.554 0.268 0.000 2.824 52 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 52 T C -1.048 173.809 174.700 0.262 0.000 0.993 52 T CA -0.639 61.621 62.100 0.267 0.000 0.967 52 T CB 0.890 69.867 68.868 0.181 0.000 0.960 52 T HN 0.458 nan 8.240 nan 0.000 0.441 53 W N 1.501 122.829 121.300 0.045 0.000 2.820 53 W HA 0.728 5.389 4.660 0.000 0.000 0.350 53 W C 0.175 176.707 176.519 0.022 0.000 1.116 53 W CA -1.084 56.279 57.345 0.030 0.000 1.146 53 W CB 1.325 30.799 29.460 0.024 0.000 1.433 53 W HN 0.416 nan 8.180 nan 0.000 0.561 54 R N 1.202 121.848 120.500 0.243 0.000 2.750 54 R HA 0.876 5.216 4.340 -0.000 0.000 0.281 54 R C -1.012 175.381 176.300 0.156 0.000 0.972 54 R CA -0.488 55.697 56.100 0.142 0.000 0.912 54 R CB 1.774 32.112 30.300 0.064 0.000 1.187 54 R HN 0.632 nan 8.270 nan 0.000 0.464 55 A N 2.435 125.318 122.820 0.105 0.000 2.568 55 A HA 0.529 4.849 4.320 -0.000 0.000 0.291 55 A C -1.675 175.939 177.584 0.048 0.000 1.159 55 A CA -0.753 51.337 52.037 0.088 0.000 0.679 55 A CB 1.840 20.895 19.000 0.092 0.000 1.285 55 A HN 0.709 nan 8.150 nan 0.000 0.428 56 E N -0.491 119.731 120.200 0.038 0.000 2.234 56 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 56 E C -2.001 174.608 176.600 0.014 0.000 0.877 56 E CA -0.642 55.771 56.400 0.021 0.000 0.758 56 E CB 2.364 32.075 29.700 0.018 0.000 1.170 56 E HN 0.369 nan 8.360 nan 0.000 0.415 57 L N 3.683 124.910 121.223 0.006 0.000 2.343 57 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 57 L C -0.844 176.025 176.870 -0.002 0.000 0.996 57 L CA -0.016 54.825 54.840 0.001 0.000 0.831 57 L CB 1.118 43.174 42.059 -0.004 0.000 1.232 57 L HN 0.523 nan 8.230 nan 0.000 0.413 58 D N 4.241 124.640 120.400 -0.001 0.000 2.751 58 D HA -0.204 4.435 4.640 -0.000 0.000 0.233 58 D C 1.172 177.471 176.300 -0.001 0.000 1.149 58 D CA 1.522 55.520 54.000 -0.002 0.000 0.682 58 D CB -0.997 39.800 40.800 -0.005 0.000 1.068 58 D HN 1.129 nan 8.370 nan 0.000 0.429 59 G N -0.882 107.919 108.800 0.001 0.000 2.179 59 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 59 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 59 G C 0.287 175.187 174.900 0.000 0.000 0.977 59 G CA 0.728 45.829 45.100 0.001 0.000 0.641 59 G HN 0.483 nan 8.290 nan 0.000 0.533 60 K N 1.756 122.155 120.400 -0.002 0.000 2.159 60 K HA 0.469 4.789 4.320 -0.000 0.000 0.266 60 K C -2.449 174.149 176.600 -0.003 0.000 0.975 60 K CA -1.982 54.302 56.287 -0.005 0.000 0.865 60 K CB 2.288 34.782 32.500 -0.010 0.000 1.087 60 K HN 0.054 nan 8.250 nan 0.000 0.446 61 P HA 0.043 nan 4.420 nan 0.000 0.271 61 P C -0.680 176.616 177.300 -0.006 0.000 1.220 61 P CA -0.150 62.951 63.100 0.000 0.000 0.768 61 P CB 0.881 32.580 31.700 -0.002 0.000 0.848 62 V N 4.925 124.841 119.914 0.004 0.000 2.876 62 V HA 0.409 4.529 4.120 -0.000 0.000 0.312 62 V C 0.300 176.404 176.094 0.017 0.000 1.085 62 V CA -0.848 61.449 62.300 -0.005 0.000 0.945 62 V CB 2.447 34.267 31.823 -0.005 0.000 1.017 62 V HN 0.411 nan 8.190 nan 0.000 0.428 63 I N 3.263 123.835 120.570 0.004 0.000 2.525 63 I HA 0.591 4.761 4.170 -0.000 0.000 0.301 63 I C -0.456 175.694 176.117 0.055 0.000 0.992 63 I CA -0.640 60.684 61.300 0.039 0.000 1.162 63 I CB 2.004 40.015 38.000 0.019 0.000 1.332 63 I HN 0.276 nan 8.210 nan 0.000 0.458 64 V N 4.498 124.478 119.914 0.109 0.000 2.482 64 V HA 0.411 4.530 4.120 -0.000 0.000 0.295 64 V C -0.591 175.599 176.094 0.160 0.000 1.026 64 V CA -0.505 61.859 62.300 0.107 0.000 0.856 64 V CB 2.103 33.971 31.823 0.076 0.000 1.001 64 V HN 0.910 nan 8.190 nan 0.000 0.424 65 C N 4.823 124.213 119.300 0.150 0.000 2.535 65 C HA 0.749 5.209 4.460 -0.000 0.000 0.319 65 C C 0.518 175.620 174.990 0.187 0.000 1.171 65 C CA -0.317 58.816 59.018 0.192 0.000 1.394 65 C CB 1.362 29.218 27.740 0.192 0.000 1.990 65 C HN 1.039 nan 8.230 nan 0.000 0.466 66 S N 3.261 119.082 115.700 0.202 0.000 2.565 66 S HA 0.329 4.799 4.470 -0.000 0.000 0.276 66 S C 0.982 175.726 174.600 0.240 0.000 1.326 66 S CA 0.357 58.656 58.200 0.164 0.000 1.045 66 S CB 1.339 64.605 63.200 0.109 0.000 0.918 66 S HN 1.041 nan 8.310 nan 0.000 0.505 67 T N -0.426 114.234 114.554 0.176 0.000 3.044 67 T HA 0.507 4.857 4.350 -0.000 0.000 0.255 67 T C 1.223 176.009 174.700 0.143 0.000 1.073 67 T CA 0.421 62.653 62.100 0.220 0.000 1.125 67 T CB -0.935 68.010 68.868 0.130 0.000 0.908 67 T HN 1.902 nan 8.240 nan 0.000 0.480 68 G N 1.304 110.115 108.800 0.018 0.000 2.627 68 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.214 68 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.214 68 G C -0.834 174.060 174.900 -0.010 0.000 1.331 68 G CA -0.527 44.531 45.100 -0.070 0.000 0.891 68 G HN 0.619 nan 8.290 nan 0.000 0.539 69 I N 2.211 122.769 120.570 -0.021 0.000 2.331 69 I HA 0.556 4.726 4.170 -0.000 0.000 0.292 69 I C 1.096 177.228 176.117 0.024 0.000 0.998 69 I CA 0.591 61.898 61.300 0.011 0.000 1.267 69 I CB 0.748 38.745 38.000 -0.004 0.000 1.386 69 I HN 2.119 nan 8.210 nan 0.000 0.476 70 G N 4.020 112.845 108.800 0.042 0.000 2.795 70 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.664 70 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.664 70 G C 0.668 175.582 174.900 0.024 0.000 1.381 70 G CA -0.357 44.764 45.100 0.036 0.000 0.853 70 G HN 0.956 nan 8.290 nan 0.000 0.545 71 G N -0.074 108.734 108.800 0.013 0.000 2.422 71 G HA2 0.084 4.044 3.960 -0.000 0.000 0.218 71 G HA3 0.084 4.044 3.960 -0.000 0.000 0.218 71 G C 0.121 175.028 174.900 0.011 0.000 1.146 71 G CA 2.109 47.211 45.100 0.003 0.000 0.769 71 G HN 0.693 nan 8.290 nan 0.000 0.547 72 P HA -0.077 nan 4.420 nan 0.000 0.215 72 P C 2.308 179.636 177.300 0.046 0.000 1.157 72 P CA 1.734 64.839 63.100 0.009 0.000 0.868 72 P CB -0.053 31.644 31.700 -0.005 0.000 0.788 73 S N -1.741 113.997 115.700 0.063 0.000 2.368 73 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 73 S C 1.902 176.620 174.600 0.197 0.000 1.029 73 S CA 1.888 60.173 58.200 0.142 0.000 0.988 73 S CB -1.307 61.932 63.200 0.064 0.000 0.838 73 S HN 0.130 nan 8.310 nan 0.000 0.462 74 T N 1.816 116.431 114.554 0.102 0.000 2.746 74 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 74 T C 2.212 176.907 174.700 -0.008 0.000 1.039 74 T CA 1.705 63.840 62.100 0.059 0.000 1.142 74 T CB -0.630 68.239 68.868 0.002 0.000 0.866 74 T HN 0.720 nan 8.240 nan 0.000 0.444 75 S N 1.465 117.163 115.700 -0.003 0.000 2.383 75 S HA -0.086 4.383 4.470 -0.000 0.000 0.229 75 S C 2.062 176.656 174.600 -0.009 0.000 1.030 75 S CA 0.969 59.167 58.200 -0.003 0.000 1.002 75 S CB -0.823 62.484 63.200 0.178 0.000 0.829 75 S HN 0.514 nan 8.310 nan 0.000 0.467 76 I N 2.216 122.771 120.570 -0.025 0.000 2.202 76 I HA -0.118 4.052 4.170 -0.000 0.000 0.242 76 I C 3.128 179.096 176.117 -0.249 0.000 1.091 76 I CA 1.169 62.381 61.300 -0.148 0.000 1.368 76 I CB -0.724 37.108 38.000 -0.281 0.000 1.058 76 I HN 0.436 nan 8.210 nan 0.000 0.410 77 A N 0.358 123.029 122.820 -0.249 0.000 1.902 77 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 77 A C 2.405 179.940 177.584 -0.081 0.000 1.181 77 A CA 1.744 53.648 52.037 -0.222 0.000 0.623 77 A CB -0.906 18.117 19.000 0.038 0.000 0.818 77 A HN 0.255 nan 8.150 nan 0.000 0.443 78 V N 0.060 119.893 119.914 -0.134 0.000 2.358 78 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 78 V C 2.596 178.597 176.094 -0.156 0.000 1.047 78 V CA 2.321 64.446 62.300 -0.292 0.000 1.035 78 V CB -0.698 30.769 31.823 -0.594 0.000 0.658 78 V HN 0.747 nan 8.190 nan 0.000 0.452 79 E N 1.092 121.230 120.200 -0.104 0.000 2.031 79 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 79 E C 2.082 178.698 176.600 0.026 0.000 0.994 79 E CA 2.038 58.431 56.400 -0.012 0.000 0.800 79 E CB -0.330 29.398 29.700 0.047 0.000 0.752 79 E HN 0.664 nan 8.360 nan 0.000 0.447 80 E N -0.124 120.076 120.200 0.000 0.000 2.106 80 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 80 E C 2.276 178.896 176.600 0.033 0.000 0.984 80 E CA 1.024 57.425 56.400 0.001 0.000 0.806 80 E CB -0.148 29.526 29.700 -0.043 0.000 0.750 80 E HN 0.303 nan 8.360 nan 0.000 0.458 81 L N 0.479 121.752 121.223 0.084 0.000 2.083 81 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 81 L C 2.520 179.491 176.870 0.168 0.000 1.083 81 L CA 0.885 55.813 54.840 0.146 0.000 0.752 81 L CB -0.356 41.879 42.059 0.293 0.000 0.899 81 L HN 0.152 nan 8.230 nan 0.000 0.433 82 A N -0.686 122.279 122.820 0.241 0.000 1.930 82 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 82 A C 2.191 179.830 177.584 0.091 0.000 1.175 82 A CA 1.266 53.428 52.037 0.208 0.000 0.627 82 A CB -0.368 18.753 19.000 0.201 0.000 0.815 82 A HN 0.452 nan 8.150 nan 0.000 0.443 83 Q N -1.118 118.719 119.800 0.061 0.000 2.226 83 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 83 Q C 1.244 177.250 176.000 0.009 0.000 0.975 83 Q CA 0.871 56.688 55.803 0.024 0.000 0.866 83 Q CB -0.158 28.582 28.738 0.003 0.000 0.915 83 Q HN 0.476 nan 8.270 nan 0.000 0.440 84 L N -1.271 119.961 121.223 0.014 0.000 2.599 84 L HA 0.091 4.431 4.340 -0.000 0.000 0.230 84 L C 1.347 178.215 176.870 -0.004 0.000 1.141 84 L CA 1.497 56.337 54.840 -0.001 0.000 0.877 84 L CB 0.047 42.106 42.059 0.001 0.000 1.009 84 L HN 0.365 nan 8.230 nan 0.000 0.447 85 G N -1.701 107.102 108.800 0.004 0.000 2.229 85 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.189 85 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.189 85 G C 0.366 175.244 174.900 -0.037 0.000 1.000 85 G CA -0.389 44.704 45.100 -0.011 0.000 0.663 85 G HN 0.059 nan 8.290 nan 0.000 0.493 86 I N 1.287 121.821 120.570 -0.060 0.000 2.588 86 I HA 0.333 4.503 4.170 -0.000 0.000 0.283 86 I C 1.284 177.303 176.117 -0.164 0.000 1.119 86 I CA 0.286 61.461 61.300 -0.207 0.000 1.419 86 I CB 1.005 38.761 38.000 -0.406 0.000 1.394 86 I HN 0.110 nan 8.210 nan 0.000 0.562 87 R N 2.879 123.254 120.500 -0.208 0.000 2.521 87 R HA 0.197 4.537 4.340 -0.000 0.000 0.289 87 R C -0.334 175.929 176.300 -0.062 0.000 0.936 87 R CA 0.139 56.211 56.100 -0.047 0.000 1.089 87 R CB 0.629 30.921 30.300 -0.014 0.000 1.348 87 R HN 0.542 nan 8.270 nan 0.000 0.536 88 T N 1.318 115.697 114.554 -0.291 0.000 2.881 88 T HA 0.572 4.922 4.350 -0.000 0.000 0.291 88 T C -1.038 173.432 174.700 -0.383 0.000 0.990 88 T CA -0.305 61.692 62.100 -0.171 0.000 0.976 88 T CB 1.166 69.969 68.868 -0.109 0.000 0.970 88 T HN -0.162 nan 8.240 nan 0.000 0.438 89 F N 2.679 122.624 119.950 -0.010 0.000 2.493 89 F HA 0.591 5.118 4.527 -0.000 0.000 0.329 89 F C -0.237 175.557 175.800 -0.011 0.000 1.126 89 F CA -1.131 56.863 58.000 -0.010 0.000 0.937 89 F CB 1.363 40.353 39.000 -0.018 0.000 1.146 89 F HN 0.226 nan 8.300 nan 0.000 0.442 90 L N 4.250 125.552 121.223 0.133 0.000 2.319 90 L HA 0.565 4.905 4.340 -0.000 0.000 0.281 90 L C -0.196 176.721 176.870 0.078 0.000 1.005 90 L CA -0.686 54.201 54.840 0.078 0.000 0.828 90 L CB 1.948 44.024 42.059 0.029 0.000 1.227 90 L HN 0.610 nan 8.230 nan 0.000 0.415 91 R N 4.089 124.627 120.500 0.064 0.000 2.474 91 R HA 0.637 4.977 4.340 -0.000 0.000 0.295 91 R C -1.164 175.154 176.300 0.029 0.000 0.980 91 R CA -0.517 55.613 56.100 0.050 0.000 0.934 91 R CB 1.671 31.994 30.300 0.039 0.000 1.101 91 R HN 0.531 nan 8.270 nan 0.000 0.469 92 I N 2.979 123.564 120.570 0.026 0.000 2.647 92 I HA 0.694 4.864 4.170 -0.000 0.000 0.295 92 I C -0.972 175.154 176.117 0.015 0.000 1.078 92 I CA -0.204 61.105 61.300 0.016 0.000 1.048 92 I CB 1.863 39.870 38.000 0.011 0.000 1.239 92 I HN 0.876 nan 8.210 nan 0.000 0.421 93 G N 4.092 112.900 108.800 0.012 0.000 2.682 93 G HA2 0.649 4.608 3.960 -0.000 0.000 0.303 93 G HA3 0.649 4.608 3.960 -0.000 0.000 0.303 93 G C -1.441 173.465 174.900 0.010 0.000 1.341 93 G CA -0.322 44.785 45.100 0.013 0.000 0.784 93 G HN 0.675 nan 8.290 nan 0.000 0.497 94 T N -1.827 112.734 114.554 0.011 0.000 2.861 94 T HA 0.819 5.169 4.350 -0.000 0.000 0.287 94 T C -0.073 174.629 174.700 0.003 0.000 1.003 94 T CA -0.037 62.067 62.100 0.007 0.000 0.977 94 T CB 1.730 70.602 68.868 0.006 0.000 0.996 94 T HN 1.514 nan 8.240 nan 0.000 0.448 95 T N -0.635 113.917 114.554 -0.004 0.000 2.681 95 T HA 0.827 5.177 4.350 -0.000 0.000 0.296 95 T C 0.214 174.904 174.700 -0.016 0.000 1.157 95 T CA -0.563 61.529 62.100 -0.014 0.000 1.025 95 T CB 1.275 70.137 68.868 -0.011 0.000 1.441 95 T HN 1.012 nan 8.240 nan 0.000 0.504 96 G N -0.643 108.145 108.800 -0.019 0.000 2.511 96 G HA2 0.719 4.679 3.960 -0.000 0.000 0.316 96 G HA3 0.719 4.679 3.960 -0.000 0.000 0.316 96 G C -0.676 174.219 174.900 -0.008 0.000 1.210 96 G CA -0.582 44.508 45.100 -0.017 0.000 0.969 96 G HN 1.151 nan 8.290 nan 0.000 0.492 97 A N -0.411 122.396 122.820 -0.022 0.000 2.374 97 A HA 0.622 4.942 4.320 -0.000 0.000 0.317 97 A C 0.496 178.072 177.584 -0.013 0.000 1.094 97 A CA -0.724 51.286 52.037 -0.044 0.000 0.765 97 A CB 1.100 20.032 19.000 -0.114 0.000 1.268 97 A HN 1.149 nan 8.150 nan 0.000 0.438 98 I N -1.992 118.583 120.570 0.009 0.000 4.025 98 I HA 0.287 4.457 4.170 -0.000 0.000 0.336 98 I C -0.408 175.720 176.117 0.019 0.000 1.390 98 I CA -0.147 61.189 61.300 0.060 0.000 1.099 98 I CB 0.278 38.393 38.000 0.192 0.000 1.049 98 I HN 0.292 nan 8.210 nan 0.000 0.394 99 Q N 1.797 121.555 119.800 -0.069 0.000 2.322 99 Q HA 0.397 4.737 4.340 -0.000 0.000 0.265 99 Q C -1.993 173.929 176.000 -0.129 0.000 0.985 99 Q CA -1.996 53.757 55.803 -0.083 0.000 0.849 99 Q CB 2.043 30.651 28.738 -0.216 0.000 1.274 99 Q HN -0.030 nan 8.270 nan 0.000 0.449 100 P HA -0.192 nan 4.420 nan 0.000 0.216 100 P C 0.707 178.014 177.300 0.012 0.000 1.150 100 P CA 1.603 64.714 63.100 0.019 0.000 0.843 100 P CB 0.099 31.840 31.700 0.068 0.000 0.787 101 H N -2.537 116.515 119.070 -0.030 0.000 2.559 101 H HA 0.158 4.714 4.556 -0.000 0.000 0.273 101 H C 0.487 175.783 175.328 -0.053 0.000 1.000 101 H CA -0.096 55.943 56.048 -0.014 0.000 1.195 101 H CB -0.934 28.836 29.762 0.012 0.000 1.368 101 H HN 0.097 nan 8.280 nan 0.000 0.592 102 I N 2.293 122.551 120.570 -0.519 0.000 2.304 102 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 102 I C -0.391 175.623 176.117 -0.172 0.000 1.018 102 I CA -0.266 60.734 61.300 -0.500 0.000 1.260 102 I CB 1.036 38.630 38.000 -0.675 0.000 1.390 102 I HN 0.363 nan 8.210 nan 0.000 0.475 103 N N 4.522 123.202 118.700 -0.033 0.000 2.492 103 N HA 0.380 5.120 4.740 -0.000 0.000 0.289 103 N C -0.713 174.804 175.510 0.012 0.000 1.133 103 N CA -0.859 52.195 53.050 0.006 0.000 0.961 103 N CB 1.904 40.418 38.487 0.044 0.000 1.186 103 N HN 0.209 nan 8.380 nan 0.000 0.493 104 V N 1.243 121.162 119.914 0.008 0.000 2.673 104 V HA 0.206 4.326 4.120 -0.000 0.000 0.303 104 V C 1.373 177.486 176.094 0.032 0.000 1.046 104 V CA 1.292 63.599 62.300 0.012 0.000 1.126 104 V CB 0.284 32.111 31.823 0.007 0.000 0.934 104 V HN 1.108 nan 8.190 nan 0.000 0.487 105 G N 3.485 112.309 108.800 0.040 0.000 2.213 105 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.226 105 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.226 105 G C -0.060 174.886 174.900 0.076 0.000 0.992 105 G CA 0.013 45.152 45.100 0.065 0.000 0.632 105 G HN 0.663 nan 8.290 nan 0.000 0.511 106 D N -0.089 120.357 120.400 0.077 0.000 2.377 106 D HA 0.556 5.196 4.640 -0.000 0.000 0.245 106 D C 0.479 176.835 176.300 0.094 0.000 1.196 106 D CA -0.040 54.023 54.000 0.105 0.000 0.962 106 D CB 1.690 42.620 40.800 0.216 0.000 1.127 106 D HN 0.199 nan 8.370 nan 0.000 0.471 107 V N 1.310 121.276 119.914 0.088 0.000 2.495 107 V HA 0.369 4.488 4.120 -0.000 0.000 0.298 107 V C -0.109 176.036 176.094 0.084 0.000 1.031 107 V CA -0.750 61.587 62.300 0.062 0.000 0.871 107 V CB 1.460 33.297 31.823 0.024 0.000 0.988 107 V HN 0.263 nan 8.190 nan 0.000 0.432 108 L N 5.056 126.316 121.223 0.061 0.000 2.313 108 L HA 0.642 4.982 4.340 -0.000 0.000 0.283 108 L C -0.759 176.128 176.870 0.028 0.000 1.013 108 L CA -0.748 54.127 54.840 0.059 0.000 0.816 108 L CB 1.915 43.991 42.059 0.028 0.000 1.236 108 L HN 0.339 nan 8.230 nan 0.000 0.419 109 V N 1.861 121.792 119.914 0.027 0.000 2.357 109 V HA 0.284 4.404 4.120 -0.000 0.000 0.284 109 V C 0.236 176.334 176.094 0.006 0.000 1.018 109 V CA -0.465 61.839 62.300 0.007 0.000 0.841 109 V CB 1.727 33.548 31.823 -0.003 0.000 0.991 109 V HN 0.728 nan 8.190 nan 0.000 0.437 110 T N 3.484 118.035 114.554 -0.004 0.000 2.761 110 T HA 0.180 4.530 4.350 -0.000 0.000 0.296 110 T C 1.367 176.064 174.700 -0.005 0.000 0.934 110 T CA 0.265 62.358 62.100 -0.012 0.000 1.091 110 T CB 1.129 69.981 68.868 -0.026 0.000 0.896 110 T HN 0.962 nan 8.240 nan 0.000 0.515 111 T N 0.677 115.230 114.554 -0.001 0.000 2.937 111 T HA 0.480 4.830 4.350 -0.000 0.000 0.260 111 T C 0.719 175.420 174.700 0.002 0.000 1.051 111 T CA 0.262 62.369 62.100 0.011 0.000 1.141 111 T CB 0.183 69.064 68.868 0.022 0.000 0.879 111 T HN 0.756 nan 8.240 nan 0.000 0.459 112 A N -0.033 122.775 122.820 -0.019 0.000 2.601 112 A HA 0.687 5.007 4.320 -0.000 0.000 0.291 112 A C -1.035 176.512 177.584 -0.062 0.000 1.075 112 A CA -0.844 51.174 52.037 -0.031 0.000 0.671 112 A CB 1.274 20.255 19.000 -0.033 0.000 1.277 112 A HN 0.211 nan 8.150 nan 0.000 0.417 113 S N -0.485 115.171 115.700 -0.073 0.000 2.566 113 S HA 0.619 5.089 4.470 -0.000 0.000 0.298 113 S C -0.467 174.041 174.600 -0.153 0.000 1.083 113 S CA -0.558 57.569 58.200 -0.122 0.000 0.978 113 S CB 1.742 64.879 63.200 -0.104 0.000 1.073 113 S HN 0.889 nan 8.310 nan 0.000 0.491 114 V N 2.983 122.740 119.914 -0.263 0.000 2.470 114 V HA 0.207 4.327 4.120 -0.000 0.000 0.276 114 V C 0.558 176.509 176.094 -0.238 0.000 1.040 114 V CA -0.077 62.020 62.300 -0.339 0.000 1.008 114 V CB 0.093 31.473 31.823 -0.739 0.000 0.990 114 V HN 0.689 nan 8.190 nan 0.000 0.477 115 R N 5.375 125.799 120.500 -0.126 0.000 2.893 115 R HA 0.305 4.645 4.340 -0.000 0.000 0.243 115 R C 0.091 176.372 176.300 -0.031 0.000 1.481 115 R CA -0.111 55.958 56.100 -0.052 0.000 1.250 115 R CB 0.023 30.330 30.300 0.013 0.000 1.213 115 R HN 0.669 nan 8.270 nan 0.000 0.609 116 L N 1.592 122.783 121.223 -0.052 0.000 2.791 116 L HA 0.110 4.450 4.340 -0.000 0.000 0.239 116 L C 0.457 177.346 176.870 0.031 0.000 1.203 116 L CA -0.229 54.616 54.840 0.008 0.000 1.002 116 L CB -0.425 41.636 42.059 0.003 0.000 1.295 116 L HN 0.503 nan 8.230 nan 0.000 0.504 117 D N -1.074 119.339 120.400 0.021 0.000 2.588 117 D HA 0.272 4.911 4.640 -0.000 0.000 0.268 117 D C 0.865 177.183 176.300 0.031 0.000 1.176 117 D CA -0.189 53.826 54.000 0.024 0.000 1.080 117 D CB 1.594 42.401 40.800 0.011 0.000 1.186 117 D HN -0.086 nan 8.370 nan 0.000 0.619 118 G N -1.276 107.531 108.800 0.011 0.000 2.720 118 G HA2 0.223 4.182 3.960 -0.000 0.000 0.204 118 G HA3 0.223 4.182 3.960 -0.000 0.000 0.204 118 G C 1.349 176.206 174.900 -0.072 0.000 1.113 118 G CA 0.615 45.717 45.100 0.004 0.000 0.805 118 G HN 0.605 nan 8.290 nan 0.000 0.536 119 A N 1.754 124.496 122.820 -0.130 0.000 1.972 119 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 119 A C 2.665 180.290 177.584 0.069 0.000 1.169 119 A CA 2.454 54.368 52.037 -0.205 0.000 0.635 119 A CB -0.687 18.268 19.000 -0.075 0.000 0.810 119 A HN 0.757 nan 8.150 nan 0.000 0.446 120 S N 0.159 115.932 115.700 0.122 0.000 2.419 120 S HA -0.102 4.367 4.470 -0.000 0.000 0.233 120 S C 1.728 176.470 174.600 0.236 0.000 1.016 120 S CA 1.418 59.747 58.200 0.215 0.000 0.974 120 S CB -0.744 62.523 63.200 0.110 0.000 0.786 120 S HN 0.461 nan 8.310 nan 0.000 0.492 121 L N 0.691 122.019 121.223 0.175 0.000 2.362 121 L HA -0.013 4.326 4.340 -0.000 0.000 0.219 121 L C 2.338 179.310 176.870 0.170 0.000 1.134 121 L CA 1.161 56.102 54.840 0.169 0.000 0.807 121 L CB -0.733 41.428 42.059 0.169 0.000 0.927 121 L HN 0.503 nan 8.230 nan 0.000 0.447 122 H N -1.779 117.226 119.070 -0.107 0.000 2.547 122 H HA 0.008 4.564 4.556 -0.000 0.000 0.266 122 H C 1.313 176.257 175.328 -0.640 0.000 0.988 122 H CA 0.452 56.283 56.048 -0.362 0.000 1.147 122 H CB 0.363 29.845 29.762 -0.466 0.000 1.365 122 H HN 0.345 nan 8.280 nan 0.000 0.589 123 F N -0.254 119.725 119.950 0.048 0.000 2.667 123 F HA 0.431 4.958 4.527 -0.000 0.000 0.288 123 F C 0.871 176.597 175.800 -0.123 0.000 1.086 123 F CA 0.031 58.003 58.000 -0.047 0.000 1.297 123 F CB 1.039 39.995 39.000 -0.074 0.000 1.059 123 F HN -0.023 nan 8.300 nan 0.000 0.624 124 A N 0.199 123.047 122.820 0.047 0.000 2.605 124 A HA 0.584 4.904 4.320 -0.000 0.000 0.294 124 A C -2.811 174.802 177.584 0.048 0.000 1.062 124 A CA -1.326 50.680 52.037 -0.051 0.000 0.682 124 A CB 0.477 19.298 19.000 -0.299 0.000 1.278 124 A HN -0.174 nan 8.150 nan 0.000 0.410 125 P HA 0.122 nan 4.420 nan 0.000 0.269 125 P C 0.905 178.285 177.300 0.134 0.000 1.215 125 P CA -0.255 62.898 63.100 0.088 0.000 0.780 125 P CB 0.685 32.433 31.700 0.079 0.000 0.898 126 L N 2.259 123.548 121.223 0.109 0.000 2.089 126 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 126 L C 2.347 179.289 176.870 0.120 0.000 1.079 126 L CA 2.037 56.943 54.840 0.110 0.000 0.758 126 L CB -1.240 40.870 42.059 0.086 0.000 0.891 126 L HN 0.495 nan 8.230 nan 0.000 0.433 127 E N -1.018 119.251 120.200 0.115 0.000 2.265 127 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 127 E C 0.829 177.492 176.600 0.105 0.000 0.996 127 E CA 0.315 56.771 56.400 0.094 0.000 0.832 127 E CB -0.855 28.893 29.700 0.080 0.000 0.756 127 E HN 0.433 nan 8.360 nan 0.000 0.491 128 F N 4.401 124.369 119.950 0.030 0.000 2.456 128 F HA 0.213 4.740 4.527 -0.000 0.000 0.358 128 F C -1.979 173.834 175.800 0.021 0.000 1.095 128 F CA -2.770 55.247 58.000 0.028 0.000 1.216 128 F CB 0.681 39.703 39.000 0.037 0.000 1.125 128 F HN -0.169 nan 8.300 nan 0.000 0.549 129 P HA 0.112 nan 4.420 nan 0.000 0.276 129 P C -1.196 176.105 177.300 0.001 0.000 1.235 129 P CA -0.307 62.675 63.100 -0.198 0.000 0.772 129 P CB 1.148 32.667 31.700 -0.301 0.000 0.871 130 A N 4.312 127.165 122.820 0.055 0.000 3.091 130 A HA 0.267 4.586 4.320 -0.000 0.000 0.264 130 A C 0.263 177.863 177.584 0.028 0.000 1.673 130 A CA -0.427 51.659 52.037 0.080 0.000 1.362 130 A CB -0.817 18.203 19.000 0.034 0.000 1.137 130 A HN 0.482 nan 8.150 nan 0.000 0.617 131 V N 1.672 121.605 119.914 0.032 0.000 2.539 131 V HA 0.696 4.816 4.120 -0.000 0.000 0.292 131 V C 0.636 176.754 176.094 0.040 0.000 1.045 131 V CA -0.149 62.159 62.300 0.013 0.000 0.945 131 V CB 1.385 33.195 31.823 -0.021 0.000 0.993 131 V HN 0.883 nan 8.190 nan 0.000 0.464 132 A N 4.198 127.039 122.820 0.035 0.000 2.304 132 A HA 0.440 4.759 4.320 -0.000 0.000 0.271 132 A C -0.029 177.597 177.584 0.070 0.000 1.091 132 A CA -0.343 51.720 52.037 0.043 0.000 0.812 132 A CB 0.302 19.318 19.000 0.027 0.000 1.056 132 A HN 1.016 nan 8.150 nan 0.000 0.489 133 D N 0.050 120.493 120.400 0.072 0.000 2.424 133 D HA 0.099 4.739 4.640 -0.000 0.000 0.244 133 D C 0.721 177.087 176.300 0.111 0.000 1.134 133 D CA 0.049 54.108 54.000 0.098 0.000 0.881 133 D CB 0.146 40.994 40.800 0.080 0.000 1.191 133 D HN 0.404 nan 8.370 nan 0.000 0.445 134 F N 2.935 122.893 119.950 0.013 0.000 2.126 134 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 134 F C 1.834 177.638 175.800 0.007 0.000 1.096 134 F CA 1.458 59.462 58.000 0.007 0.000 1.255 134 F CB 0.133 39.136 39.000 0.004 0.000 0.997 134 F HN 0.533 nan 8.300 nan 0.000 0.479 135 E N -0.453 119.707 120.200 -0.066 0.000 2.077 135 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 135 E C 2.328 178.827 176.600 -0.168 0.000 0.989 135 E CA 1.553 57.856 56.400 -0.162 0.000 0.800 135 E CB -0.496 29.200 29.700 -0.005 0.000 0.746 135 E HN 0.462 nan 8.360 nan 0.000 0.452 136 C N 0.412 119.661 119.300 -0.084 0.000 2.446 136 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 136 C C 2.873 177.806 174.990 -0.095 0.000 1.275 136 C CA 1.044 60.025 59.018 -0.063 0.000 1.727 136 C CB -0.902 26.833 27.740 -0.009 0.000 2.010 136 C HN 0.503 nan 8.230 nan 0.000 0.486 137 T N 0.528 115.010 114.554 -0.119 0.000 2.746 137 T HA -0.153 4.196 4.350 -0.000 0.000 0.267 137 T C 1.813 176.399 174.700 -0.191 0.000 1.039 137 T CA 2.116 64.142 62.100 -0.122 0.000 1.142 137 T CB -0.461 68.355 68.868 -0.087 0.000 0.866 137 T HN 0.589 nan 8.240 nan 0.000 0.444 138 T N 1.983 116.330 114.554 -0.345 0.000 2.708 138 T HA -0.023 4.326 4.350 -0.000 0.000 0.266 138 T C 2.415 176.999 174.700 -0.194 0.000 1.037 138 T CA 1.176 63.066 62.100 -0.350 0.000 1.146 138 T CB -0.561 67.967 68.868 -0.566 0.000 0.865 138 T HN 0.429 nan 8.240 nan 0.000 0.435 139 A N 1.147 123.870 122.820 -0.161 0.000 1.908 139 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 139 A C 2.306 179.844 177.584 -0.077 0.000 1.181 139 A CA 1.270 53.247 52.037 -0.100 0.000 0.627 139 A CB -0.859 18.093 19.000 -0.078 0.000 0.818 139 A HN 0.476 nan 8.150 nan 0.000 0.445 140 L N -0.694 120.485 121.223 -0.074 0.000 2.056 140 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 140 L C 2.532 179.370 176.870 -0.053 0.000 1.078 140 L CA 1.023 55.832 54.840 -0.052 0.000 0.749 140 L CB -0.521 41.513 42.059 -0.041 0.000 0.901 140 L HN 0.249 nan 8.230 nan 0.000 0.433 141 V N -0.114 119.760 119.914 -0.068 0.000 2.343 141 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 141 V C 2.345 178.404 176.094 -0.059 0.000 1.051 141 V CA 1.820 64.083 62.300 -0.061 0.000 1.036 141 V CB -0.507 31.275 31.823 -0.069 0.000 0.654 141 V HN 0.472 nan 8.190 nan 0.000 0.451 142 E N 0.458 120.619 120.200 -0.066 0.000 2.106 142 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 142 E C 2.325 178.896 176.600 -0.049 0.000 0.984 142 E CA 1.224 57.591 56.400 -0.056 0.000 0.806 142 E CB -0.332 29.334 29.700 -0.058 0.000 0.750 142 E HN 0.600 nan 8.360 nan 0.000 0.458 143 A N 1.693 124.484 122.820 -0.048 0.000 1.902 143 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 143 A C 2.422 179.980 177.584 -0.044 0.000 1.181 143 A CA 1.614 53.626 52.037 -0.041 0.000 0.623 143 A CB -0.602 18.377 19.000 -0.036 0.000 0.818 143 A HN 0.283 nan 8.150 nan 0.000 0.443 144 A N -0.175 122.618 122.820 -0.045 0.000 1.902 144 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 144 A C 2.144 179.692 177.584 -0.060 0.000 1.181 144 A CA 1.978 53.985 52.037 -0.050 0.000 0.623 144 A CB -0.435 18.539 19.000 -0.044 0.000 0.818 144 A HN 0.561 nan 8.150 nan 0.000 0.443 145 K N 0.463 120.830 120.400 -0.055 0.000 2.097 145 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 145 K C 2.147 178.716 176.600 -0.052 0.000 1.050 145 K CA 1.639 57.893 56.287 -0.054 0.000 0.938 145 K CB -0.213 32.259 32.500 -0.047 0.000 0.718 145 K HN 0.572 nan 8.250 nan 0.000 0.442 146 S N 1.025 116.696 115.700 -0.048 0.000 2.469 146 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 146 S C 1.675 176.244 174.600 -0.052 0.000 0.998 146 S CA 1.127 59.301 58.200 -0.044 0.000 0.957 146 S CB -0.681 62.496 63.200 -0.038 0.000 0.764 146 S HN 0.550 nan 8.310 nan 0.000 0.514 147 I N -3.409 117.120 120.570 -0.068 0.000 3.974 147 I HA 0.620 4.790 4.170 -0.000 0.000 0.334 147 I C 1.092 177.140 176.117 -0.114 0.000 1.437 147 I CA -0.153 61.091 61.300 -0.093 0.000 1.113 147 I CB -0.189 37.739 38.000 -0.120 0.000 1.063 147 I HN 0.228 nan 8.210 nan 0.000 0.400 148 G N 1.886 110.634 108.800 -0.087 0.000 2.221 148 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.265 148 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.265 148 G C 0.324 175.167 174.900 -0.095 0.000 1.041 148 G CA 0.158 45.209 45.100 -0.082 0.000 0.807 148 G HN 0.955 nan 8.290 nan 0.000 0.502 149 A N -0.063 122.696 122.820 -0.102 0.000 2.331 149 A HA 0.730 5.050 4.320 -0.000 0.000 0.283 149 A C 0.794 178.333 177.584 -0.076 0.000 1.142 149 A CA 0.554 52.535 52.037 -0.094 0.000 0.812 149 A CB 0.563 19.509 19.000 -0.089 0.000 1.074 149 A HN 0.758 nan 8.150 nan 0.000 0.497 150 T N 3.078 117.593 114.554 -0.065 0.000 2.752 150 T HA 0.381 4.731 4.350 -0.000 0.000 0.295 150 T C 0.209 174.825 174.700 -0.139 0.000 0.923 150 T CA 0.539 62.580 62.100 -0.100 0.000 1.112 150 T CB -0.037 68.793 68.868 -0.064 0.000 0.884 150 T HN 0.632 nan 8.240 nan 0.000 0.525 151 T N 4.525 118.957 114.554 -0.203 0.000 2.823 151 T HA 0.373 4.723 4.350 -0.000 0.000 0.279 151 T C -0.450 174.056 174.700 -0.324 0.000 0.998 151 T CA -0.764 61.227 62.100 -0.182 0.000 0.994 151 T CB 0.815 69.628 68.868 -0.092 0.000 0.960 151 T HN 0.523 nan 8.240 nan 0.000 0.448 152 H N 1.190 120.264 119.070 0.007 0.000 2.489 152 H HA 0.541 5.097 4.556 -0.000 0.000 0.343 152 H C -0.913 174.422 175.328 0.012 0.000 1.086 152 H CA -0.484 55.577 56.048 0.022 0.000 1.198 152 H CB 1.804 31.575 29.762 0.014 0.000 1.490 152 H HN 0.274 nan 8.280 nan 0.000 0.504 153 V N 2.530 122.513 119.914 0.115 0.000 2.448 153 V HA 0.715 4.835 4.120 -0.000 0.000 0.295 153 V C 0.532 176.666 176.094 0.067 0.000 1.025 153 V CA -0.338 62.001 62.300 0.065 0.000 0.859 153 V CB 1.406 33.250 31.823 0.035 0.000 0.988 153 V HN 1.068 nan 8.190 nan 0.000 0.431 154 G N 3.031 111.856 108.800 0.042 0.000 2.364 154 G HA2 0.441 4.401 3.960 -0.000 0.000 0.286 154 G HA3 0.441 4.401 3.960 -0.000 0.000 0.286 154 G C -1.392 173.504 174.900 -0.006 0.000 1.241 154 G CA -0.444 44.672 45.100 0.027 0.000 0.887 154 G HN 0.507 nan 8.290 nan 0.000 0.484 155 V N 0.726 120.625 119.914 -0.025 0.000 2.607 155 V HA 0.618 4.738 4.120 -0.000 0.000 0.289 155 V C 0.344 176.365 176.094 -0.121 0.000 1.053 155 V CA -0.050 62.208 62.300 -0.070 0.000 0.996 155 V CB 1.256 33.034 31.823 -0.074 0.000 0.995 155 V HN 0.757 nan 8.190 nan 0.000 0.476 156 T N 3.318 117.777 114.554 -0.158 0.000 2.856 156 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 156 T C -0.068 174.435 174.700 -0.329 0.000 1.008 156 T CA -0.282 61.688 62.100 -0.217 0.000 0.997 156 T CB 1.698 70.481 68.868 -0.143 0.000 0.992 156 T HN 0.946 nan 8.240 nan 0.000 0.454 157 A N 2.005 124.525 122.820 -0.501 0.000 2.301 157 A HA 0.678 4.998 4.320 -0.000 0.000 0.298 157 A C 0.193 177.580 177.584 -0.328 0.000 1.185 157 A CA -0.477 51.181 52.037 -0.630 0.000 0.830 157 A CB 0.552 18.858 19.000 -1.158 0.000 1.112 157 A HN 0.629 nan 8.150 nan 0.000 0.508 158 S N 1.390 116.950 115.700 -0.234 0.000 2.707 158 S HA 0.663 5.133 4.470 -0.000 0.000 0.312 158 S C -0.081 174.491 174.600 -0.047 0.000 1.116 158 S CA 0.021 58.162 58.200 -0.098 0.000 1.078 158 S CB 0.407 63.555 63.200 -0.087 0.000 0.997 158 S HN 1.453 nan 8.310 nan 0.000 0.477 159 S N 3.066 118.775 115.700 0.014 0.000 2.810 159 S HA 0.569 5.038 4.470 -0.000 0.000 0.315 159 S C -0.378 174.250 174.600 0.046 0.000 1.138 159 S CA -0.695 57.528 58.200 0.040 0.000 0.889 159 S CB 1.102 64.350 63.200 0.080 0.000 1.236 159 S HN 0.497 nan 8.310 nan 0.000 0.548 160 D N 0.663 121.094 120.400 0.053 0.000 2.349 160 D HA 0.173 4.813 4.640 -0.000 0.000 0.214 160 D C 0.184 176.529 176.300 0.074 0.000 1.063 160 D CA 0.514 54.547 54.000 0.055 0.000 0.847 160 D CB 0.552 41.377 40.800 0.042 0.000 0.933 160 D HN 0.525 nan 8.370 nan 0.000 0.513 161 T N -0.085 114.515 114.554 0.077 0.000 2.829 161 T HA 0.303 4.653 4.350 -0.000 0.000 0.282 161 T C -0.346 174.419 174.700 0.108 0.000 0.990 161 T CA -0.664 61.491 62.100 0.091 0.000 1.028 161 T CB 0.767 69.673 68.868 0.063 0.000 0.951 161 T HN -0.179 nan 8.240 nan 0.000 0.460 186 E N 0.102 120.200 120.200 -0.170 0.000 2.015 186 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 186 E C 1.603 178.099 176.600 -0.174 0.000 0.991 186 E CA 1.341 57.559 56.400 -0.303 0.000 0.802 186 E CB -0.328 28.978 29.700 -0.657 0.000 0.759 186 E HN 0.370 nan 8.360 nan 0.000 0.447 187 W N 1.679 123.008 121.300 0.047 0.000 2.363 187 W HA -0.162 4.498 4.660 -0.000 0.000 0.296 187 W C 2.623 179.142 176.519 -0.001 0.000 1.212 187 W CA 0.593 57.941 57.345 0.005 0.000 1.260 187 W CB -0.281 29.164 29.460 -0.024 0.000 1.131 187 W HN 0.231 nan 8.180 nan 0.000 0.530 188 Q N 0.883 120.828 119.800 0.242 0.000 2.124 188 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 188 Q C 1.400 177.463 176.000 0.105 0.000 0.977 188 Q CA 1.177 57.072 55.803 0.154 0.000 0.850 188 Q CB -0.231 28.586 28.738 0.133 0.000 0.901 188 Q HN 0.176 nan 8.270 nan 0.000 0.429 195 Y N -0.452 119.798 120.300 -0.083 0.000 2.524 195 Y HA 0.608 5.158 4.550 -0.000 0.000 0.344 195 Y C 0.041 175.880 175.900 -0.101 0.000 1.012 195 Y CA -0.175 57.865 58.100 -0.100 0.000 1.068 195 Y CB 1.895 40.299 38.460 -0.092 0.000 1.249 195 Y HN 0.896 nan 8.280 nan 0.000 0.468 199 S N 1.236 116.918 115.700 -0.030 0.000 2.365 199 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 199 S C 2.223 176.794 174.600 -0.048 0.000 1.039 199 S CA 1.415 59.591 58.200 -0.041 0.000 1.033 199 S CB -0.466 62.707 63.200 -0.045 0.000 0.887 199 S HN 0.319 nan 8.310 nan 0.000 0.447 200 A N 1.728 124.520 122.820 -0.047 0.000 1.892 200 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 200 A C 2.494 180.058 177.584 -0.032 0.000 1.188 200 A CA 2.376 54.392 52.037 -0.035 0.000 0.631 200 A CB -1.790 17.190 19.000 -0.032 0.000 0.822 200 A HN 0.610 nan 8.150 nan 0.000 0.447 201 T N -0.143 114.384 114.554 -0.044 0.000 2.737 201 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 201 T C 1.876 176.465 174.700 -0.184 0.000 1.038 201 T CA 1.454 63.507 62.100 -0.078 0.000 1.144 201 T CB -0.413 68.422 68.868 -0.055 0.000 0.866 201 T HN 0.354 nan 8.240 nan 0.000 0.434 202 L N 1.120 122.250 121.223 -0.156 0.000 1.989 202 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 202 L C 2.195 178.959 176.870 -0.176 0.000 1.071 202 L CA 1.712 56.432 54.840 -0.200 0.000 0.749 202 L CB -0.752 41.230 42.059 -0.127 0.000 0.890 202 L HN 0.239 nan 8.230 nan 0.000 0.431 203 L N -0.910 120.258 121.223 -0.092 0.000 2.017 203 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 203 L C 1.373 178.232 176.870 -0.018 0.000 1.073 203 L CA 1.030 55.846 54.840 -0.039 0.000 0.745 203 L CB -1.314 40.740 42.059 -0.007 0.000 0.894 203 L HN 0.283 nan 8.230 nan 0.000 0.432 207 A N 1.318 124.163 122.820 0.042 0.000 2.019 207 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 207 A C 1.906 179.593 177.584 0.171 0.000 1.164 207 A CA 2.362 54.495 52.037 0.160 0.000 0.644 207 A CB -0.473 18.692 19.000 0.276 0.000 0.805 207 A HN 1.073 nan 8.150 nan 0.000 0.449 208 S N -1.960 113.720 115.700 -0.034 0.000 2.557 208 S HA 0.199 4.669 4.470 -0.000 0.000 0.223 208 S C 0.823 175.367 174.600 -0.093 0.000 0.969 208 S CA 0.089 58.155 58.200 -0.224 0.000 0.927 208 S CB 0.078 62.910 63.200 -0.613 0.000 0.806 208 S HN 0.614 nan 8.310 nan 0.000 0.489 209 Q N 0.292 120.073 119.800 -0.033 0.000 2.086 209 Q HA 0.343 4.683 4.340 -0.000 0.000 0.220 209 Q C 0.699 176.715 176.000 0.027 0.000 0.792 209 Q CA 0.042 55.844 55.803 -0.002 0.000 1.062 209 Q CB 1.054 29.786 28.738 -0.011 0.000 1.198 209 Q HN 0.623 nan 8.270 nan 0.000 0.466 210 G N 1.457 110.282 108.800 0.043 0.000 2.160 210 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.251 210 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.251 210 G C -0.047 174.895 174.900 0.070 0.000 1.008 210 G CA 0.260 45.394 45.100 0.058 0.000 0.724 210 G HN 0.268 nan 8.290 nan 0.000 0.514 211 L N -0.464 120.805 121.223 0.077 0.000 2.334 211 L HA 0.643 4.983 4.340 -0.000 0.000 0.275 211 L C 0.969 177.915 176.870 0.127 0.000 1.036 211 L CA -1.142 53.774 54.840 0.127 0.000 0.807 211 L CB 1.285 43.449 42.059 0.176 0.000 1.231 211 L HN 0.056 nan 8.230 nan 0.000 0.438 212 R N 1.712 122.300 120.500 0.147 0.000 2.312 212 R HA 0.762 5.102 4.340 -0.000 0.000 0.311 212 R C -0.747 175.651 176.300 0.163 0.000 1.004 212 R CA -0.486 55.686 56.100 0.120 0.000 0.902 212 R CB 1.580 31.927 30.300 0.078 0.000 1.073 212 R HN 0.708 nan 8.270 nan 0.000 0.457 213 A N 1.495 124.386 122.820 0.117 0.000 2.515 213 A HA 0.808 5.127 4.320 -0.000 0.000 0.298 213 A C -0.713 176.910 177.584 0.065 0.000 1.059 213 A CA -0.588 51.519 52.037 0.116 0.000 0.698 213 A CB 2.187 21.233 19.000 0.075 0.000 1.289 213 A HN 0.772 nan 8.150 nan 0.000 0.404 217 A N 3.770 126.596 122.820 0.010 0.000 2.486 217 A HA 0.953 5.273 4.320 -0.000 0.000 0.300 217 A C -0.164 177.431 177.584 0.019 0.000 1.048 217 A CA -0.118 51.925 52.037 0.011 0.000 0.696 217 A CB 1.916 20.918 19.000 0.003 0.000 1.278 217 A HN 2.061 nan 8.150 nan 0.000 0.405 218 G N 0.240 109.052 108.800 0.020 0.000 2.356 218 G HA2 0.517 4.477 3.960 -0.000 0.000 0.298 218 G HA3 0.517 4.477 3.960 -0.000 0.000 0.298 218 G C -0.478 174.433 174.900 0.018 0.000 1.145 218 G CA -0.324 44.793 45.100 0.029 0.000 0.850 218 G HN 0.899 nan 8.290 nan 0.000 0.487 219 V N 4.017 123.944 119.914 0.022 0.000 2.405 219 V HA 0.106 4.226 4.120 -0.000 0.000 0.264 219 V C 1.330 177.427 176.094 0.005 0.000 1.048 219 V CA -0.056 62.247 62.300 0.006 0.000 0.966 219 V CB 0.645 32.467 31.823 -0.001 0.000 1.015 219 V HN 0.770 nan 8.190 nan 0.000 0.477 220 I N 3.314 123.883 120.570 -0.002 0.000 3.968 220 I HA 0.520 4.690 4.170 -0.000 0.000 0.328 220 I C 0.275 176.388 176.117 -0.007 0.000 1.290 220 I CA 0.295 61.593 61.300 -0.003 0.000 1.163 220 I CB 0.935 38.933 38.000 -0.004 0.000 1.024 220 I HN 0.433 nan 8.210 nan 0.000 0.413 221 V N 0.675 120.581 119.914 -0.012 0.000 3.225 221 V HA 0.526 4.646 4.120 -0.000 0.000 0.293 221 V C -1.991 174.091 176.094 -0.021 0.000 1.405 221 V CA -0.498 61.793 62.300 -0.015 0.000 1.038 221 V CB 2.317 34.130 31.823 -0.016 0.000 1.123 221 V HN 0.443 nan 8.190 nan 0.000 0.447 236 Q N 1.809 121.521 119.800 -0.147 0.000 2.079 236 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 236 Q C 1.592 177.372 176.000 -0.368 0.000 0.974 236 Q CA 2.509 58.136 55.803 -0.294 0.000 0.840 236 Q CB -0.155 28.428 28.738 -0.259 0.000 0.898 236 Q HN 0.246 nan 8.270 nan 0.000 0.430 237 T N 0.527 114.983 114.554 -0.165 0.000 2.746 237 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 237 T C 1.472 176.150 174.700 -0.037 0.000 1.039 237 T CA 1.419 63.484 62.100 -0.058 0.000 1.142 237 T CB -0.245 68.618 68.868 -0.009 0.000 0.866 237 T HN 0.435 nan 8.240 nan 0.000 0.444 238 E N 0.688 120.855 120.200 -0.055 0.000 2.077 238 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 238 E C 2.367 178.945 176.600 -0.038 0.000 0.989 238 E CA 1.128 57.507 56.400 -0.035 0.000 0.800 238 E CB -0.020 29.657 29.700 -0.039 0.000 0.746 238 E HN 0.384 nan 8.360 nan 0.000 0.452 239 S N -0.260 115.389 115.700 -0.085 0.000 2.356 239 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 239 S C 1.677 176.287 174.600 0.017 0.000 1.032 239 S CA 1.326 59.482 58.200 -0.072 0.000 1.005 239 S CB -0.521 62.595 63.200 -0.141 0.000 0.867 239 S HN 0.481 nan 8.310 nan 0.000 0.449 240 H N 0.771 119.832 119.070 -0.015 0.000 2.387 240 H HA 0.008 4.564 4.556 -0.000 0.000 0.299 240 H C 2.401 177.721 175.328 -0.014 0.000 1.090 240 H CA 0.830 56.870 56.048 -0.014 0.000 1.332 240 H CB -0.093 29.663 29.762 -0.010 0.000 1.386 240 H HN 0.446 nan 8.280 nan 0.000 0.516 241 A N 0.474 123.359 122.820 0.108 0.000 1.929 241 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 241 A C 2.550 180.152 177.584 0.029 0.000 1.176 241 A CA 0.996 53.065 52.037 0.053 0.000 0.628 241 A CB -0.547 18.473 19.000 0.034 0.000 0.816 241 A HN 0.196 nan 8.150 nan 0.000 0.444 242 V N 0.349 120.275 119.914 0.020 0.000 2.358 242 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 242 V C 2.590 178.687 176.094 0.005 0.000 1.047 242 V CA 2.414 64.715 62.300 0.000 0.000 1.035 242 V CB -0.541 31.270 31.823 -0.019 0.000 0.658 242 V HN 0.635 nan 8.190 nan 0.000 0.452 243 K N 0.745 121.159 120.400 0.024 0.000 2.057 243 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 243 K C 1.806 178.411 176.600 0.008 0.000 1.049 243 K CA 1.720 58.020 56.287 0.020 0.000 0.931 243 K CB -0.560 31.968 32.500 0.047 0.000 0.714 243 K HN 0.442 nan 8.250 nan 0.000 0.440 244 I N -0.185 120.391 120.570 0.011 0.000 2.179 244 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 244 I C 2.217 178.329 176.117 -0.008 0.000 1.088 244 I CA 1.092 62.390 61.300 -0.004 0.000 1.357 244 I CB -0.321 37.678 38.000 -0.002 0.000 1.051 244 I HN 0.033 nan 8.210 nan 0.000 0.409 245 V N 0.413 120.325 119.914 -0.003 0.000 2.515 245 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 245 V C 2.295 178.383 176.094 -0.010 0.000 1.058 245 V CA 1.556 63.853 62.300 -0.005 0.000 1.064 245 V CB 0.168 31.991 31.823 0.001 0.000 0.675 245 V HN 0.221 nan 8.190 nan 0.000 0.461 246 V N -0.251 119.657 119.914 -0.010 0.000 2.453 246 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 246 V C 2.565 178.650 176.094 -0.014 0.000 1.048 246 V CA 1.724 64.016 62.300 -0.012 0.000 1.049 246 V CB -0.575 31.241 31.823 -0.012 0.000 0.672 246 V HN 0.519 nan 8.190 nan 0.000 0.457 247 E N 0.435 120.626 120.200 -0.015 0.000 2.208 247 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 247 E C 2.265 178.851 176.600 -0.023 0.000 0.988 247 E CA 1.255 57.644 56.400 -0.018 0.000 0.828 247 E CB -0.355 29.333 29.700 -0.020 0.000 0.763 247 E HN 0.568 nan 8.360 nan 0.000 0.478 248 A N 1.197 124.002 122.820 -0.024 0.000 1.929 248 A HA 0.051 4.370 4.320 -0.000 0.000 0.216 248 A C 2.384 179.950 177.584 -0.030 0.000 1.176 248 A CA 1.509 53.527 52.037 -0.031 0.000 0.628 248 A CB -0.403 18.578 19.000 -0.031 0.000 0.816 248 A HN 0.242 nan 8.150 nan 0.000 0.444 249 A N 0.040 122.845 122.820 -0.024 0.000 1.902 249 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 249 A C 2.208 179.776 177.584 -0.026 0.000 1.181 249 A CA 1.867 53.889 52.037 -0.026 0.000 0.623 249 A CB -0.491 18.495 19.000 -0.023 0.000 0.818 249 A HN 0.534 nan 8.150 nan 0.000 0.443 250 R N -0.371 120.116 120.500 -0.022 0.000 2.105 250 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 250 R C 2.170 178.457 176.300 -0.021 0.000 1.135 250 R CA 1.695 57.784 56.100 -0.019 0.000 0.967 250 R CB -0.207 30.083 30.300 -0.016 0.000 0.861 250 R HN 0.514 nan 8.270 nan 0.000 0.442 251 R N -0.555 119.930 120.500 -0.026 0.000 2.276 251 R HA -0.008 4.332 4.340 -0.000 0.000 0.203 251 R C 1.077 177.359 176.300 -0.029 0.000 1.017 251 R CA 0.315 56.398 56.100 -0.028 0.000 1.010 251 R CB 0.129 30.407 30.300 -0.036 0.000 0.900 251 R HN 0.152 nan 8.270 nan 0.000 0.469 252 L N 0.147 121.352 121.223 -0.030 0.000 2.585 252 L HA 0.207 4.547 4.340 -0.000 0.000 0.226 252 L C 0.601 177.456 176.870 -0.026 0.000 1.113 252 L CA 0.654 55.477 54.840 -0.029 0.000 0.876 252 L CB -0.172 41.867 42.059 -0.033 0.000 1.072 252 L HN 0.045 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.209 121.223 -0.024 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 253 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502