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 1alk_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGNITAPG GARRLTGDQT AALRNSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQDATPAALV AHVTSRKcYG PSATSQKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREEAE ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 2 P HA 0.473 nan 4.420 nan 0.000 0.276 2 P C -0.469 176.831 177.300 -0.001 0.000 1.264 2 P CA 0.260 63.357 63.100 -0.005 0.000 0.815 2 P CB 0.244 31.937 31.700 -0.011 0.000 1.121 3 E N -2.302 117.900 120.200 0.003 0.000 3.148 3 E HA 0.025 4.375 4.350 -0.000 0.000 0.314 3 E C -1.329 175.293 176.600 0.036 0.000 1.198 3 E CA -0.473 55.936 56.400 0.016 0.000 1.080 3 E CB -0.887 28.829 29.700 0.028 0.000 1.069 3 E HN 0.293 nan 8.360 nan 0.000 0.464 4 M N 2.929 122.561 119.600 0.053 0.000 2.146 4 M HA 0.289 4.769 4.480 -0.000 0.000 0.352 4 M C -2.028 174.431 176.300 0.265 0.000 1.343 4 M CA -1.327 54.031 55.300 0.096 0.000 1.115 4 M CB 0.226 32.782 32.600 -0.075 0.000 1.657 4 M HN 0.175 nan 8.290 nan 0.000 0.471 5 P HA 0.261 nan 4.420 nan 0.000 0.277 5 P C -0.779 176.625 177.300 0.174 0.000 1.240 5 P CA -0.481 62.706 63.100 0.146 0.000 0.798 5 P CB 1.109 32.856 31.700 0.079 0.000 0.979 6 V N 0.694 120.613 119.914 0.008 0.000 3.096 6 V HA 0.394 4.514 4.120 -0.000 0.000 0.319 6 V C -0.117 175.989 176.094 0.021 0.000 1.082 6 V CA -1.147 61.099 62.300 -0.091 0.000 1.022 6 V CB 1.002 32.651 31.823 -0.290 0.000 1.103 6 V HN 0.170 nan 8.190 nan 0.000 0.455 7 L N 3.186 124.454 121.223 0.075 0.000 2.485 7 L HA 0.349 4.689 4.340 -0.000 0.000 0.279 7 L C 1.536 178.501 176.870 0.158 0.000 1.124 7 L CA 0.623 55.533 54.840 0.117 0.000 0.888 7 L CB -0.176 42.007 42.059 0.206 0.000 1.217 7 L HN 0.800 nan 8.230 nan 0.000 0.464 8 E N 2.142 122.366 120.200 0.041 0.000 2.107 8 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 8 E C 0.272 176.872 176.600 -0.001 0.000 0.982 8 E CA 0.705 57.135 56.400 0.051 0.000 0.809 8 E CB 0.236 29.942 29.700 0.009 0.000 0.756 8 E HN 0.624 nan 8.360 nan 0.000 0.459 9 N N -0.598 117.936 118.700 -0.278 0.000 2.578 9 N HA 0.133 4.873 4.740 -0.000 0.000 0.282 9 N C -0.720 174.279 175.510 -0.852 0.000 1.119 9 N CA -0.205 52.486 53.050 -0.598 0.000 0.948 9 N CB 1.006 39.349 38.487 -0.240 0.000 1.546 9 N HN -0.219 nan 8.380 nan 0.000 0.525 10 R N 1.902 121.427 120.500 -1.625 0.000 2.700 10 R HA 0.391 4.731 4.340 -0.000 0.000 0.399 10 R C -0.312 175.701 176.300 -0.478 0.000 1.115 10 R CA -0.357 55.217 56.100 -0.877 0.000 1.058 10 R CB 0.890 30.851 30.300 -0.564 0.000 1.389 10 R HN 0.464 nan 8.270 nan 0.000 0.582 11 A N 0.927 123.527 122.820 -0.367 0.000 2.313 11 A HA 0.614 4.934 4.320 -0.000 0.000 0.261 11 A C 0.367 177.895 177.584 -0.092 0.000 1.090 11 A CA -0.329 51.653 52.037 -0.092 0.000 0.807 11 A CB 0.367 19.351 19.000 -0.026 0.000 1.055 11 A HN 0.365 nan 8.150 nan 0.000 0.492 12 A N 0.352 123.144 122.820 -0.047 0.000 2.567 12 A HA 0.239 4.559 4.320 -0.000 0.000 0.240 12 A C 0.964 178.518 177.584 -0.049 0.000 1.053 12 A CA 0.004 52.015 52.037 -0.043 0.000 0.755 12 A CB 0.054 19.038 19.000 -0.028 0.000 0.978 12 A HN 0.778 nan 8.150 nan 0.000 0.507 13 Q N 1.581 121.350 119.800 -0.052 0.000 2.311 13 Q HA 0.069 4.409 4.340 -0.000 0.000 0.203 13 Q C 1.155 177.133 176.000 -0.036 0.000 0.954 13 Q CA 1.445 57.218 55.803 -0.050 0.000 0.885 13 Q CB 0.099 28.807 28.738 -0.051 0.000 0.963 13 Q HN 0.947 nan 8.270 nan 0.000 0.471 14 G N -0.089 108.693 108.800 -0.030 0.000 3.198 14 G HA2 0.138 4.098 3.960 -0.000 0.000 0.166 14 G HA3 0.138 4.098 3.960 -0.000 0.000 0.166 14 G C -1.103 173.785 174.900 -0.021 0.000 1.134 14 G CA -0.726 44.359 45.100 -0.024 0.000 0.941 14 G HN 0.193 nan 8.290 nan 0.000 0.639 15 N N 0.430 119.118 118.700 -0.019 0.000 2.401 15 N HA 0.144 4.883 4.740 -0.000 0.000 0.255 15 N C 1.023 176.523 175.510 -0.016 0.000 1.110 15 N CA -0.635 52.405 53.050 -0.017 0.000 0.949 15 N CB 0.574 39.052 38.487 -0.015 0.000 1.110 15 N HN 0.142 nan 8.380 nan 0.000 0.490 16 I N 3.172 123.732 120.570 -0.017 0.000 2.502 16 I HA -0.221 3.949 4.170 -0.000 0.000 0.258 16 I C 2.034 178.143 176.117 -0.013 0.000 1.172 16 I CA 1.391 62.682 61.300 -0.015 0.000 1.430 16 I CB -0.502 37.488 38.000 -0.016 0.000 1.086 16 I HN 0.634 nan 8.210 nan 0.000 0.440 17 T N -0.029 114.517 114.554 -0.013 0.000 3.051 17 T HA 0.307 4.657 4.350 -0.000 0.000 0.255 17 T C 0.813 175.507 174.700 -0.010 0.000 1.085 17 T CA 0.605 62.698 62.100 -0.011 0.000 1.109 17 T CB -0.001 68.861 68.868 -0.011 0.000 0.921 17 T HN 0.323 nan 8.240 nan 0.000 0.488 18 A N 1.909 124.722 122.820 -0.011 0.000 2.281 18 A HA 0.682 5.001 4.320 -0.000 0.000 0.329 18 A C -2.603 174.975 177.584 -0.011 0.000 1.122 18 A CA -1.933 50.098 52.037 -0.011 0.000 0.850 18 A CB 0.223 19.216 19.000 -0.011 0.000 1.207 18 A HN 0.045 nan 8.150 nan 0.000 0.495 19 P HA 0.227 nan 4.420 nan 0.000 0.260 19 P C 0.955 178.247 177.300 -0.012 0.000 1.185 19 P CA 2.027 65.121 63.100 -0.010 0.000 0.763 19 P CB 0.361 32.055 31.700 -0.009 0.000 0.776 20 G N 3.156 111.949 108.800 -0.012 0.000 2.184 20 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 20 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 20 G C 1.252 176.141 174.900 -0.018 0.000 0.975 20 G CA 0.346 45.437 45.100 -0.015 0.000 0.642 20 G HN 0.726 nan 8.290 nan 0.000 0.536 21 G N 0.235 109.025 108.800 -0.017 0.000 2.448 21 G HA2 0.314 4.273 3.960 -0.000 0.000 0.218 21 G HA3 0.314 4.273 3.960 -0.000 0.000 0.218 21 G C 1.640 176.527 174.900 -0.022 0.000 1.135 21 G CA 1.865 46.953 45.100 -0.019 0.000 0.784 21 G HN 1.566 nan 8.290 nan 0.000 0.543 22 A N 0.056 122.865 122.820 -0.019 0.000 2.275 22 A HA 0.366 4.686 4.320 -0.000 0.000 0.212 22 A C 1.282 178.853 177.584 -0.022 0.000 1.201 22 A CA -0.436 51.590 52.037 -0.019 0.000 0.843 22 A CB -0.028 18.964 19.000 -0.013 0.000 0.873 22 A HN 0.310 nan 8.150 nan 0.000 0.492 23 R N 0.049 120.534 120.500 -0.025 0.000 2.570 23 R HA 0.177 4.516 4.340 -0.000 0.000 0.277 23 R C 0.617 176.891 176.300 -0.044 0.000 1.039 23 R CA 0.114 56.196 56.100 -0.030 0.000 1.065 23 R CB 0.381 30.664 30.300 -0.029 0.000 0.964 23 R HN 0.367 nan 8.270 nan 0.000 0.428 24 R N 1.912 122.383 120.500 -0.048 0.000 2.265 24 R HA 0.172 4.512 4.340 -0.000 0.000 0.194 24 R C 0.234 176.477 176.300 -0.096 0.000 0.931 24 R CA 0.326 56.379 56.100 -0.079 0.000 1.032 24 R CB 0.285 30.544 30.300 -0.069 0.000 0.980 24 R HN 0.388 nan 8.270 nan 0.000 0.497 25 L N -0.302 120.882 121.223 -0.066 0.000 2.352 25 L HA 0.345 4.685 4.340 -0.000 0.000 0.269 25 L C 1.094 177.933 176.870 -0.052 0.000 1.034 25 L CA -0.402 54.401 54.840 -0.061 0.000 0.806 25 L CB 1.823 43.858 42.059 -0.040 0.000 1.244 25 L HN 0.023 nan 8.230 nan 0.000 0.447 26 T N -3.319 111.205 114.554 -0.049 0.000 3.058 26 T HA 0.488 4.837 4.350 -0.000 0.000 0.278 26 T C 0.322 175.004 174.700 -0.030 0.000 0.974 26 T CA 0.162 62.238 62.100 -0.040 0.000 0.893 26 T CB 0.679 69.519 68.868 -0.046 0.000 1.138 26 T HN 0.835 nan 8.240 nan 0.000 0.529 27 G N 0.510 109.293 108.800 -0.027 0.000 2.441 27 G HA2 0.424 4.384 3.960 -0.000 0.000 0.294 27 G HA3 0.424 4.384 3.960 -0.000 0.000 0.294 27 G C -2.138 172.751 174.900 -0.017 0.000 1.393 27 G CA -0.772 44.316 45.100 -0.020 0.000 0.796 27 G HN 0.191 nan 8.290 nan 0.000 0.494 28 D N -0.512 119.880 120.400 -0.013 0.000 2.455 28 D HA 0.296 4.935 4.640 -0.000 0.000 0.241 28 D C 1.219 177.514 176.300 -0.009 0.000 1.138 28 D CA 0.140 54.134 54.000 -0.010 0.000 0.877 28 D CB 0.934 41.729 40.800 -0.007 0.000 1.187 28 D HN 0.195 nan 8.370 nan 0.000 0.451 29 Q N 1.988 121.785 119.800 -0.006 0.000 2.384 29 Q HA -0.001 4.338 4.340 -0.000 0.000 0.207 29 Q C 1.709 177.710 176.000 0.001 0.000 0.904 29 Q CA 0.311 56.112 55.803 -0.003 0.000 0.933 29 Q CB 0.120 28.858 28.738 -0.001 0.000 1.077 29 Q HN 0.608 nan 8.270 nan 0.000 0.522 30 T N 1.791 116.345 114.554 -0.001 0.000 2.570 30 T HA -0.263 4.087 4.350 -0.000 0.000 0.266 30 T C 1.909 176.608 174.700 -0.000 0.000 1.071 30 T CA 2.147 64.247 62.100 -0.000 0.000 1.172 30 T CB -0.431 68.436 68.868 -0.002 0.000 0.864 30 T HN 0.432 nan 8.240 nan 0.000 0.421 31 A N 1.609 124.428 122.820 -0.001 0.000 1.917 31 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 31 A C 2.666 180.251 177.584 0.002 0.000 1.182 31 A CA 2.306 54.342 52.037 -0.001 0.000 0.633 31 A CB -1.229 17.770 19.000 -0.002 0.000 0.819 31 A HN 0.605 nan 8.150 nan 0.000 0.448 32 A N -1.259 121.564 122.820 0.005 0.000 1.969 32 A HA 0.085 4.404 4.320 -0.000 0.000 0.218 32 A C 2.103 179.697 177.584 0.016 0.000 1.169 32 A CA 1.521 53.565 52.037 0.012 0.000 0.635 32 A CB -0.452 18.555 19.000 0.013 0.000 0.810 32 A HN 0.476 nan 8.150 nan 0.000 0.445 33 L N -0.401 120.829 121.223 0.011 0.000 2.027 33 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 33 L C 2.600 179.470 176.870 0.000 0.000 1.074 33 L CA 1.528 56.374 54.840 0.010 0.000 0.745 33 L CB -0.391 41.673 42.059 0.008 0.000 0.898 33 L HN 0.298 nan 8.230 nan 0.000 0.433 34 R N -0.467 120.031 120.500 -0.004 0.000 2.091 34 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 34 R C 1.968 178.259 176.300 -0.015 0.000 1.136 34 R CA 1.962 58.055 56.100 -0.011 0.000 0.959 34 R CB -0.712 29.582 30.300 -0.009 0.000 0.856 34 R HN 0.570 nan 8.270 nan 0.000 0.437 35 N N -0.142 118.554 118.700 -0.007 0.000 2.453 35 N HA -0.067 4.672 4.740 -0.000 0.000 0.183 35 N C 0.980 176.482 175.510 -0.013 0.000 1.041 35 N CA 0.491 53.537 53.050 -0.007 0.000 0.900 35 N CB 0.116 38.606 38.487 0.006 0.000 0.961 35 N HN 0.050 nan 8.380 nan 0.000 0.443 36 S N 0.271 115.965 115.700 -0.010 0.000 2.593 36 S HA 0.186 4.655 4.470 -0.000 0.000 0.217 36 S C 0.327 174.888 174.600 -0.067 0.000 0.966 36 S CA 0.129 58.315 58.200 -0.023 0.000 0.914 36 S CB 0.301 63.511 63.200 0.017 0.000 0.776 36 S HN 0.193 nan 8.310 nan 0.000 0.523 37 L N 1.773 122.959 121.223 -0.062 0.000 2.280 37 L HA 0.535 4.875 4.340 -0.000 0.000 0.287 37 L C -0.109 176.702 176.870 -0.099 0.000 1.023 37 L CA -0.301 54.491 54.840 -0.080 0.000 0.819 37 L CB 1.523 43.548 42.059 -0.058 0.000 1.212 37 L HN 0.007 nan 8.230 nan 0.000 0.420 38 S N 0.971 116.589 115.700 -0.137 0.000 2.540 38 S HA 0.431 4.901 4.470 -0.000 0.000 0.275 38 S C -0.497 173.962 174.600 -0.234 0.000 1.123 38 S CA -0.709 57.403 58.200 -0.146 0.000 0.907 38 S CB 1.582 64.703 63.200 -0.132 0.000 1.081 38 S HN 0.711 nan 8.310 nan 0.000 0.476 39 D N 1.808 122.076 120.400 -0.220 0.000 2.479 39 D HA 0.140 4.780 4.640 -0.000 0.000 0.218 39 D C 0.330 176.535 176.300 -0.157 0.000 1.177 39 D CA -0.324 53.470 54.000 -0.344 0.000 0.830 39 D CB -0.146 40.515 40.800 -0.231 0.000 1.014 39 D HN 0.650 nan 8.370 nan 0.000 0.503 40 K N 0.335 120.686 120.400 -0.081 0.000 2.336 40 K HA 0.300 4.620 4.320 -0.000 0.000 0.262 40 K C -2.449 174.226 176.600 0.126 0.000 0.992 40 K CA -1.254 55.040 56.287 0.012 0.000 0.927 40 K CB -0.223 32.269 32.500 -0.013 0.000 0.956 40 K HN -0.149 nan 8.250 nan 0.000 0.495 41 P HA 0.038 nan 4.420 nan 0.000 0.272 41 P C -1.209 176.124 177.300 0.054 0.000 1.230 41 P CA -0.386 62.772 63.100 0.097 0.000 0.788 41 P CB 0.827 32.544 31.700 0.029 0.000 0.949 42 A N 1.674 124.493 122.820 -0.002 0.000 2.305 42 A HA 0.316 4.636 4.320 -0.000 0.000 0.322 42 A C 1.104 178.658 177.584 -0.051 0.000 1.187 42 A CA -0.444 51.577 52.037 -0.027 0.000 0.825 42 A CB 0.623 19.599 19.000 -0.040 0.000 1.164 42 A HN 0.465 nan 8.150 nan 0.000 0.498 43 K N 0.755 121.124 120.400 -0.052 0.000 2.098 43 K HA 0.010 4.330 4.320 -0.000 0.000 0.203 43 K C -0.024 176.508 176.600 -0.114 0.000 1.051 43 K CA 0.924 57.182 56.287 -0.048 0.000 0.957 43 K CB 0.032 32.523 32.500 -0.016 0.000 0.738 43 K HN 0.827 nan 8.250 nan 0.000 0.447 44 N N -0.340 118.237 118.700 -0.204 0.000 2.577 44 N HA 0.429 5.169 4.740 -0.000 0.000 0.285 44 N C -0.782 174.547 175.510 -0.301 0.000 1.309 44 N CA -0.525 52.245 53.050 -0.467 0.000 0.798 44 N CB 2.130 40.060 38.487 -0.928 0.000 1.463 44 N HN -0.094 nan 8.380 nan 0.000 0.518 45 I N 1.069 121.426 120.570 -0.355 0.000 2.644 45 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 45 I C -1.012 174.967 176.117 -0.230 0.000 1.180 45 I CA -0.504 60.699 61.300 -0.161 0.000 1.040 45 I CB 2.416 40.443 38.000 0.044 0.000 1.255 45 I HN 0.262 nan 8.210 nan 0.000 0.422 46 I N 6.605 127.095 120.570 -0.134 0.000 2.410 46 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 46 I C -1.043 174.999 176.117 -0.124 0.000 1.009 46 I CA -0.717 60.510 61.300 -0.122 0.000 1.111 46 I CB 2.024 40.020 38.000 -0.008 0.000 1.262 46 I HN 0.280 nan 8.210 nan 0.000 0.443 47 L N 8.371 129.479 121.223 -0.192 0.000 2.280 47 L HA 0.538 4.877 4.340 -0.000 0.000 0.287 47 L C -1.060 175.710 176.870 -0.166 0.000 1.023 47 L CA -0.173 54.572 54.840 -0.159 0.000 0.819 47 L CB 0.937 42.926 42.059 -0.116 0.000 1.212 47 L HN 0.386 nan 8.230 nan 0.000 0.420 48 L N 6.436 127.561 121.223 -0.164 0.000 2.313 48 L HA 0.503 4.843 4.340 -0.000 0.000 0.283 48 L C -0.543 176.211 176.870 -0.193 0.000 1.013 48 L CA -0.587 54.161 54.840 -0.153 0.000 0.816 48 L CB 1.662 43.642 42.059 -0.131 0.000 1.236 48 L HN 0.496 nan 8.230 nan 0.000 0.419 49 I N 2.603 123.070 120.570 -0.171 0.000 2.362 49 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 49 I C 0.741 176.783 176.117 -0.126 0.000 0.994 49 I CA -0.166 61.025 61.300 -0.183 0.000 1.158 49 I CB 1.715 39.628 38.000 -0.145 0.000 1.315 49 I HN 0.611 nan 8.210 nan 0.000 0.451 50 G N 5.066 113.778 108.800 -0.146 0.000 2.350 50 G HA2 0.125 4.085 3.960 -0.000 0.000 0.306 50 G HA3 0.125 4.085 3.960 -0.000 0.000 0.306 50 G C -0.189 174.641 174.900 -0.117 0.000 1.094 50 G CA -0.335 44.687 45.100 -0.130 0.000 0.953 50 G HN 0.621 nan 8.290 nan 0.000 0.420 51 D N 2.045 122.401 120.400 -0.073 0.000 2.417 51 D HA 0.295 4.934 4.640 -0.000 0.000 0.250 51 D C 1.441 177.665 176.300 -0.126 0.000 1.166 51 D CA 1.369 55.323 54.000 -0.076 0.000 0.881 51 D CB 0.886 41.706 40.800 0.033 0.000 1.164 51 D HN 0.781 nan 8.370 nan 0.000 0.467 52 G N 4.119 112.722 108.800 -0.329 0.000 2.155 52 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 52 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 52 G C 0.657 175.491 174.900 -0.110 0.000 0.983 52 G CA 0.449 45.420 45.100 -0.215 0.000 0.676 52 G HN 0.583 nan 8.290 nan 0.000 0.528 53 M N 1.983 121.495 119.600 -0.146 0.000 3.213 53 M HA 0.487 4.967 4.480 -0.000 0.000 0.275 53 M C 1.016 177.270 176.300 -0.077 0.000 1.424 53 M CA 0.443 55.682 55.300 -0.102 0.000 1.561 53 M CB -0.584 31.941 32.600 -0.125 0.000 1.109 53 M HN 0.256 nan 8.290 nan 0.000 0.552 54 G N 1.407 110.188 108.800 -0.032 0.000 2.543 54 G HA2 0.125 4.085 3.960 -0.000 0.000 0.290 54 G HA3 0.125 4.085 3.960 -0.000 0.000 0.290 54 G C 0.269 175.179 174.900 0.017 0.000 1.310 54 G CA -0.423 44.683 45.100 0.009 0.000 1.025 54 G HN 0.650 nan 8.290 nan 0.000 0.502 55 D N -0.656 119.767 120.400 0.038 0.000 2.149 55 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 55 D C 2.460 178.785 176.300 0.041 0.000 0.990 55 D CA 1.646 55.670 54.000 0.040 0.000 0.839 55 D CB 0.123 40.952 40.800 0.049 0.000 0.948 55 D HN 0.275 nan 8.370 nan 0.000 0.460 56 S N 0.404 116.127 115.700 0.038 0.000 2.356 56 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 56 S C 1.795 176.410 174.600 0.026 0.000 1.032 56 S CA 1.240 59.457 58.200 0.028 0.000 1.005 56 S CB 0.065 63.274 63.200 0.015 0.000 0.867 56 S HN 0.070 nan 8.310 nan 0.000 0.449 57 E N 1.125 121.336 120.200 0.018 0.000 2.077 57 E HA -0.050 4.299 4.350 -0.000 0.000 0.193 57 E C 1.911 178.537 176.600 0.043 0.000 0.989 57 E CA 1.284 57.692 56.400 0.012 0.000 0.800 57 E CB -0.340 29.350 29.700 -0.017 0.000 0.746 57 E HN 0.588 nan 8.360 nan 0.000 0.452 58 I N 0.497 121.096 120.570 0.047 0.000 2.179 58 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 58 I C 2.075 178.305 176.117 0.189 0.000 1.088 58 I CA 1.498 62.863 61.300 0.107 0.000 1.357 58 I CB -0.545 37.501 38.000 0.078 0.000 1.051 58 I HN 0.136 nan 8.210 nan 0.000 0.409 59 T N 0.852 115.476 114.554 0.116 0.000 2.708 59 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 59 T C 2.093 176.853 174.700 0.100 0.000 1.037 59 T CA 1.466 63.624 62.100 0.096 0.000 1.146 59 T CB -0.458 68.447 68.868 0.061 0.000 0.865 59 T HN 0.476 nan 8.240 nan 0.000 0.435 60 A N 1.533 124.411 122.820 0.096 0.000 1.902 60 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 60 A C 2.653 180.340 177.584 0.171 0.000 1.181 60 A CA 1.876 53.978 52.037 0.107 0.000 0.623 60 A CB -1.111 17.929 19.000 0.067 0.000 0.818 60 A HN 0.529 nan 8.150 nan 0.000 0.443 61 A N -0.596 122.348 122.820 0.206 0.000 1.930 61 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 61 A C 2.256 180.044 177.584 0.339 0.000 1.175 61 A CA 1.548 53.779 52.037 0.324 0.000 0.627 61 A CB -0.447 18.742 19.000 0.317 0.000 0.815 61 A HN 0.552 nan 8.150 nan 0.000 0.443 62 R N -0.203 120.400 120.500 0.171 0.000 2.062 62 R HA -0.148 4.191 4.340 -0.000 0.000 0.231 62 R C 1.809 178.023 176.300 -0.143 0.000 1.136 62 R CA 1.632 57.525 56.100 -0.346 0.000 0.948 62 R CB -0.380 29.737 30.300 -0.305 0.000 0.845 62 R HN 0.483 nan 8.270 nan 0.000 0.430 63 N N 0.222 118.919 118.700 -0.004 0.000 2.060 63 N HA -0.254 4.486 4.740 -0.000 0.000 0.195 63 N C 1.529 177.068 175.510 0.049 0.000 1.028 63 N CA 1.698 54.761 53.050 0.020 0.000 0.861 63 N CB -0.742 37.780 38.487 0.058 0.000 1.029 63 N HN 0.338 nan 8.380 nan 0.000 0.428 64 Y N 0.754 121.075 120.300 0.036 0.000 2.133 64 Y HA -0.010 4.540 4.550 -0.000 0.000 0.287 64 Y C 2.238 178.186 175.900 0.080 0.000 1.134 64 Y CA 1.965 60.110 58.100 0.075 0.000 1.133 64 Y CB -0.414 38.133 38.460 0.145 0.000 0.987 64 Y HN 0.079 nan 8.280 nan 0.000 0.502 65 A N -0.769 122.222 122.820 0.285 0.000 2.030 65 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 65 A C 1.694 179.283 177.584 0.009 0.000 1.164 65 A CA 1.373 53.559 52.037 0.248 0.000 0.697 65 A CB -0.090 19.177 19.000 0.444 0.000 0.827 65 A HN 0.484 nan 8.150 nan 0.000 0.457 66 E N -1.329 118.796 120.200 -0.126 0.000 2.572 66 E HA 0.318 4.668 4.350 -0.000 0.000 0.220 66 E C 0.658 177.183 176.600 -0.124 0.000 0.945 66 E CA 0.635 56.937 56.400 -0.164 0.000 1.070 66 E CB 0.633 30.133 29.700 -0.332 0.000 1.090 66 E HN 0.691 nan 8.360 nan 0.000 0.506 67 G N 1.230 109.962 108.800 -0.114 0.000 2.712 67 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 67 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 67 G C 0.853 175.710 174.900 -0.071 0.000 1.321 67 G CA -0.084 44.966 45.100 -0.083 0.000 0.813 67 G HN 0.205 nan 8.290 nan 0.000 0.599 68 A N 0.327 123.121 122.820 -0.044 0.000 1.917 68 A HA 0.209 4.528 4.320 -0.000 0.000 0.219 68 A C 2.601 180.171 177.584 -0.025 0.000 1.182 68 A CA 2.714 54.735 52.037 -0.027 0.000 0.633 68 A CB -0.555 18.437 19.000 -0.013 0.000 0.819 68 A HN 2.430 nan 8.150 nan 0.000 0.448 69 G N -1.036 107.748 108.800 -0.026 0.000 3.284 69 G HA2 0.435 4.395 3.960 -0.000 0.000 0.236 69 G HA3 0.435 4.395 3.960 -0.000 0.000 0.236 69 G C 0.664 175.557 174.900 -0.011 0.000 1.158 69 G CA 0.557 45.647 45.100 -0.017 0.000 0.774 69 G HN 0.733 nan 8.290 nan 0.000 0.545 70 G N -0.298 108.485 108.800 -0.028 0.000 2.553 70 G HA2 0.467 4.426 3.960 -0.000 0.000 0.278 70 G HA3 0.467 4.426 3.960 -0.000 0.000 0.278 70 G C -1.085 173.855 174.900 0.067 0.000 1.349 70 G CA -0.637 44.451 45.100 -0.020 0.000 1.037 70 G HN 0.290 nan 8.290 nan 0.000 0.508 71 F N -1.184 118.676 119.950 -0.149 0.000 2.604 71 F HA 0.577 5.104 4.527 -0.000 0.000 0.316 71 F C -1.707 174.047 175.800 -0.078 0.000 1.136 71 F CA -1.819 56.124 58.000 -0.094 0.000 0.989 71 F CB 1.388 40.368 39.000 -0.033 0.000 1.258 71 F HN 0.274 nan 8.300 nan 0.000 0.451 72 F N 5.753 125.450 119.950 -0.421 0.000 2.444 72 F HA 0.324 4.851 4.527 -0.000 0.000 0.360 72 F C 1.389 176.673 175.800 -0.861 0.000 1.106 72 F CA -0.200 57.531 58.000 -0.448 0.000 1.170 72 F CB 1.352 40.182 39.000 -0.283 0.000 1.113 72 F HN 0.558 nan 8.300 nan 0.000 0.521 73 K N 1.862 122.032 120.400 -0.384 0.000 2.360 73 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 73 K C 1.838 178.276 176.600 -0.270 0.000 1.046 73 K CA 1.181 57.245 56.287 -0.372 0.000 0.945 73 K CB -0.128 32.328 32.500 -0.074 0.000 0.750 73 K HN 0.855 nan 8.250 nan 0.000 0.464 74 G N -0.351 108.315 108.800 -0.224 0.000 2.805 74 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.214 74 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.214 74 G C 1.344 176.123 174.900 -0.201 0.000 1.220 74 G CA -0.063 44.927 45.100 -0.184 0.000 0.854 74 G HN 0.108 nan 8.290 nan 0.000 0.623 75 I N 1.518 121.948 120.570 -0.232 0.000 2.163 75 I HA -0.145 4.024 4.170 -0.000 0.000 0.243 75 I C 1.775 177.820 176.117 -0.119 0.000 1.085 75 I CA 1.361 62.542 61.300 -0.199 0.000 1.347 75 I CB -0.024 37.794 38.000 -0.303 0.000 1.044 75 I HN 0.063 nan 8.210 nan 0.000 0.408 76 D N 0.539 120.848 120.400 -0.151 0.000 2.348 76 D HA 0.065 4.704 4.640 -0.000 0.000 0.211 76 D C 2.037 178.372 176.300 0.057 0.000 0.998 76 D CA 0.743 54.711 54.000 -0.053 0.000 0.873 76 D CB 0.179 40.917 40.800 -0.102 0.000 0.925 76 D HN 0.301 nan 8.370 nan 0.000 0.524 77 A N 0.229 122.992 122.820 -0.095 0.000 2.168 77 A HA 0.014 4.333 4.320 -0.000 0.000 0.215 77 A C 0.983 178.613 177.584 0.076 0.000 1.152 77 A CA 0.182 52.274 52.037 0.091 0.000 0.716 77 A CB -0.306 18.686 19.000 -0.013 0.000 0.794 77 A HN 0.130 nan 8.150 nan 0.000 0.465 78 L N 0.663 121.910 121.223 0.040 0.000 2.367 78 L HA 0.202 4.542 4.340 -0.000 0.000 0.275 78 L C -1.093 175.835 176.870 0.097 0.000 1.129 78 L CA -1.123 53.757 54.840 0.067 0.000 0.839 78 L CB 0.537 42.625 42.059 0.048 0.000 1.133 78 L HN 0.102 nan 8.230 nan 0.000 0.453 79 P HA -0.018 nan 4.420 nan 0.000 0.227 79 P C -0.052 177.293 177.300 0.075 0.000 1.161 79 P CA 0.655 63.819 63.100 0.106 0.000 0.788 79 P CB 0.547 32.326 31.700 0.132 0.000 0.822 80 L N 1.235 122.498 121.223 0.067 0.000 2.298 80 L HA 0.400 4.739 4.340 -0.000 0.000 0.284 80 L C 0.436 177.321 176.870 0.025 0.000 1.013 80 L CA -0.224 54.639 54.840 0.038 0.000 0.824 80 L CB 0.817 42.893 42.059 0.028 0.000 1.221 80 L HN -0.036 nan 8.230 nan 0.000 0.418 81 T N -0.060 114.506 114.554 0.019 0.000 2.906 81 T HA 0.978 5.328 4.350 -0.000 0.000 0.295 81 T C -0.083 174.621 174.700 0.008 0.000 1.061 81 T CA -0.573 61.531 62.100 0.006 0.000 1.000 81 T CB 2.590 71.468 68.868 0.017 0.000 1.103 81 T HN 0.701 nan 8.240 nan 0.000 0.486 82 G N 0.174 108.971 108.800 -0.005 0.000 2.815 82 G HA2 0.624 4.583 3.960 -0.000 0.000 0.305 82 G HA3 0.624 4.583 3.960 -0.000 0.000 0.305 82 G C -2.158 172.752 174.900 0.018 0.000 1.277 82 G CA -0.941 44.169 45.100 0.017 0.000 0.795 82 G HN 0.741 nan 8.290 nan 0.000 0.528 83 Q N -0.546 119.291 119.800 0.062 0.000 2.305 83 Q HA 0.568 4.908 4.340 -0.000 0.000 0.271 83 Q C -1.467 174.664 176.000 0.217 0.000 1.046 83 Q CA -0.795 55.071 55.803 0.106 0.000 0.798 83 Q CB 2.629 31.428 28.738 0.102 0.000 1.286 83 Q HN 0.738 nan 8.270 nan 0.000 0.435 84 Y N -1.278 119.084 120.300 0.104 0.000 2.570 84 Y HA 0.868 5.417 4.550 -0.000 0.000 0.345 84 Y C -0.549 175.426 175.900 0.125 0.000 1.014 84 Y CA -1.876 56.294 58.100 0.116 0.000 1.063 84 Y CB 0.619 39.152 38.460 0.122 0.000 1.272 84 Y HN 0.562 nan 8.280 nan 0.000 0.477 85 T N -0.241 114.380 114.554 0.112 0.000 2.875 85 T HA 0.468 4.818 4.350 -0.000 0.000 0.284 85 T C -0.600 173.927 174.700 -0.287 0.000 0.995 85 T CA -0.305 61.742 62.100 -0.088 0.000 1.060 85 T CB 0.600 69.531 68.868 0.105 0.000 0.967 85 T HN 0.961 nan 8.240 nan 0.000 0.476 86 H N -0.163 118.878 119.070 -0.049 0.000 2.575 86 H HA 0.317 4.873 4.556 -0.001 0.000 0.256 86 H C -0.205 175.085 175.328 -0.064 0.000 1.162 86 H CA -1.216 54.744 56.048 -0.147 0.000 0.969 86 H CB -1.320 28.387 29.762 -0.091 0.000 1.796 86 H HN 0.723 nan 8.280 nan 0.000 0.607 87 Y N 0.485 120.730 120.300 -0.092 0.000 2.652 87 Y HA 0.482 5.032 4.550 -0.001 0.000 0.344 87 Y C 0.377 176.263 175.900 -0.024 0.000 1.254 87 Y CA -0.715 57.370 58.100 -0.024 0.000 1.480 87 Y CB 0.369 38.800 38.460 -0.048 0.000 1.345 87 Y HN 0.325 nan 8.280 nan 0.000 0.617 88 A N 3.329 126.186 122.820 0.061 0.000 2.637 88 A HA 0.847 5.167 4.320 -0.000 0.000 0.258 88 A C -1.016 176.591 177.584 0.039 0.000 1.250 88 A CA -1.174 50.853 52.037 -0.017 0.000 0.931 88 A CB 0.780 19.776 19.000 -0.006 0.000 1.488 88 A HN 0.807 nan 8.150 nan 0.000 0.464 89 L N 0.456 121.688 121.223 0.015 0.000 2.341 89 L HA 0.392 4.732 4.340 -0.000 0.000 0.267 89 L C -0.165 176.718 176.870 0.022 0.000 1.009 89 L CA -0.875 53.976 54.840 0.019 0.000 0.819 89 L CB 1.740 43.811 42.059 0.020 0.000 1.323 89 L HN 0.775 nan 8.230 nan 0.000 0.425 90 N N 2.026 120.719 118.700 -0.012 0.000 2.458 90 N HA 0.034 4.774 4.740 -0.000 0.000 0.270 90 N C 0.549 176.045 175.510 -0.023 0.000 1.102 90 N CA 0.012 53.053 53.050 -0.015 0.000 0.967 90 N CB 1.513 39.979 38.487 -0.035 0.000 1.078 90 N HN 0.640 nan 8.380 nan 0.000 0.471 91 K N 3.393 123.765 120.400 -0.048 0.000 2.063 91 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 91 K C 1.127 177.648 176.600 -0.131 0.000 1.048 91 K CA 1.267 57.465 56.287 -0.148 0.000 0.928 91 K CB 0.245 32.501 32.500 -0.407 0.000 0.713 91 K HN 0.531 nan 8.250 nan 0.000 0.442 92 K N -0.428 119.914 120.400 -0.098 0.000 2.031 92 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 92 K C 2.284 178.863 176.600 -0.035 0.000 1.049 92 K CA 1.858 58.105 56.287 -0.065 0.000 0.939 92 K CB -0.617 31.851 32.500 -0.053 0.000 0.717 92 K HN 0.365 nan 8.250 nan 0.000 0.438 93 T N -2.363 112.173 114.554 -0.030 0.000 3.035 93 T HA 0.121 4.471 4.350 -0.000 0.000 0.259 93 T C 1.543 176.237 174.700 -0.011 0.000 1.078 93 T CA 1.179 63.269 62.100 -0.015 0.000 1.132 93 T CB 0.029 68.888 68.868 -0.015 0.000 0.900 93 T HN 0.397 nan 8.240 nan 0.000 0.480 94 G N 1.346 110.134 108.800 -0.020 0.000 2.162 94 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 94 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 94 G C 0.020 174.917 174.900 -0.007 0.000 0.976 94 G CA 0.442 45.535 45.100 -0.012 0.000 0.655 94 G HN 0.717 nan 8.290 nan 0.000 0.533 95 K N 0.571 120.958 120.400 -0.022 0.000 2.090 95 K HA 0.499 4.819 4.320 -0.000 0.000 0.249 95 K C -2.413 174.133 176.600 -0.090 0.000 0.995 95 K CA -2.094 54.167 56.287 -0.044 0.000 0.914 95 K CB 0.943 33.416 32.500 -0.045 0.000 1.057 95 K HN -0.039 nan 8.250 nan 0.000 0.462 96 P HA -0.049 nan 4.420 nan 0.000 0.268 96 P C -1.135 175.861 177.300 -0.506 0.000 1.205 96 P CA 0.191 63.108 63.100 -0.306 0.000 0.771 96 P CB 0.439 31.788 31.700 -0.586 0.000 0.858 97 D N 2.106 122.300 120.400 -0.344 0.000 2.460 97 D HA 0.123 4.762 4.640 -0.000 0.000 0.232 97 D C 0.165 176.351 176.300 -0.191 0.000 1.079 97 D CA -0.479 53.375 54.000 -0.243 0.000 0.864 97 D CB 0.355 41.118 40.800 -0.062 0.000 1.048 97 D HN 0.249 nan 8.370 nan 0.000 0.523 98 Y N 1.563 121.911 120.300 0.080 0.000 2.574 98 Y HA 0.023 4.573 4.550 -0.000 0.000 0.294 98 Y C 0.925 176.897 175.900 0.121 0.000 1.142 98 Y CA 0.330 58.484 58.100 0.090 0.000 1.314 98 Y CB 0.299 38.780 38.460 0.036 0.000 0.991 98 Y HN 0.136 nan 8.280 nan 0.000 0.555 99 V N 0.196 120.233 119.914 0.205 0.000 2.398 99 V HA 0.190 4.309 4.120 -0.000 0.000 0.282 99 V C 0.151 176.320 176.094 0.125 0.000 1.014 99 V CA -0.965 61.445 62.300 0.183 0.000 0.838 99 V CB 1.351 33.259 31.823 0.142 0.000 1.018 99 V HN 0.033 nan 8.190 nan 0.000 0.432 100 T N 3.268 117.920 114.554 0.163 0.000 2.849 100 T HA 0.354 4.704 4.350 -0.000 0.000 0.284 100 T C -0.147 174.606 174.700 0.089 0.000 1.004 100 T CA -0.380 61.786 62.100 0.110 0.000 1.021 100 T CB 0.976 69.942 68.868 0.164 0.000 1.013 100 T HN 0.908 nan 8.240 nan 0.000 0.527 101 D N 0.877 121.314 120.400 0.061 0.000 2.564 101 D HA 0.355 4.995 4.640 -0.000 0.000 0.273 101 D C 1.034 177.425 176.300 0.153 0.000 1.192 101 D CA -0.589 53.473 54.000 0.103 0.000 1.080 101 D CB 0.404 41.216 40.800 0.019 0.000 1.160 101 D HN 0.387 nan 8.370 nan 0.000 0.607 102 S N -0.930 114.900 115.700 0.216 0.000 2.387 102 S HA 0.017 4.487 4.470 -0.000 0.000 0.226 102 S C 1.903 176.499 174.600 -0.007 0.000 1.026 102 S CA 0.948 59.253 58.200 0.175 0.000 0.972 102 S CB -0.497 62.831 63.200 0.214 0.000 0.814 102 S HN 0.628 nan 8.310 nan 0.000 0.477 103 A N 1.821 124.624 122.820 -0.029 0.000 1.865 103 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 103 A C 2.354 179.816 177.584 -0.204 0.000 1.191 103 A CA 1.846 53.809 52.037 -0.124 0.000 0.623 103 A CB -1.203 17.739 19.000 -0.097 0.000 0.826 103 A HN 0.523 nan 8.150 nan 0.000 0.444 104 A N -0.030 122.684 122.820 -0.177 0.000 1.969 104 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 104 A C 2.460 179.915 177.584 -0.215 0.000 1.169 104 A CA 2.240 54.151 52.037 -0.209 0.000 0.635 104 A CB -0.786 18.126 19.000 -0.147 0.000 0.810 104 A HN 0.885 nan 8.150 nan 0.000 0.445 105 S N 0.082 115.680 115.700 -0.170 0.000 2.377 105 S HA 0.157 4.627 4.470 -0.000 0.000 0.223 105 S C 2.175 176.454 174.600 -0.535 0.000 1.030 105 S CA 0.995 59.100 58.200 -0.157 0.000 0.970 105 S CB -0.752 62.489 63.200 0.068 0.000 0.830 105 S HN 0.808 nan 8.310 nan 0.000 0.473 106 A N 2.104 124.435 122.820 -0.814 0.000 1.883 106 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 106 A C 2.409 179.340 177.584 -1.087 0.000 1.186 106 A CA 2.250 53.370 52.037 -1.528 0.000 0.624 106 A CB -1.803 16.726 19.000 -0.784 0.000 0.822 106 A HN 0.545 nan 8.150 nan 0.000 0.444 107 T N 0.283 114.477 114.554 -0.599 0.000 2.720 107 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 107 T C 2.189 176.649 174.700 -0.400 0.000 1.037 107 T CA 1.652 63.494 62.100 -0.429 0.000 1.144 107 T CB -0.481 68.196 68.868 -0.318 0.000 0.864 107 T HN 0.631 nan 8.240 nan 0.000 0.444 108 A N 1.563 124.168 122.820 -0.359 0.000 1.845 108 A HA -0.111 4.208 4.320 -0.000 0.000 0.215 108 A C 2.167 179.691 177.584 -0.100 0.000 1.195 108 A CA 1.922 53.826 52.037 -0.221 0.000 0.616 108 A CB -1.214 17.685 19.000 -0.169 0.000 0.832 108 A HN 0.856 nan 8.150 nan 0.000 0.443 109 W N 1.153 122.440 121.300 -0.021 0.000 2.519 109 W HA 0.001 4.660 4.660 -0.000 0.000 0.266 109 W C 1.749 178.323 176.519 0.091 0.000 1.253 109 W CA 1.435 58.825 57.345 0.075 0.000 1.274 109 W CB -0.929 28.612 29.460 0.134 0.000 1.114 109 W HN 0.359 nan 8.180 nan 0.000 0.596 110 S N -1.940 113.663 115.700 -0.162 0.000 2.535 110 S HA 0.169 4.639 4.470 -0.000 0.000 0.214 110 S C 1.299 175.809 174.600 -0.150 0.000 0.980 110 S CA 0.786 58.983 58.200 -0.006 0.000 0.907 110 S CB -0.144 62.976 63.200 -0.133 0.000 0.790 110 S HN 0.210 nan 8.310 nan 0.000 0.510 111 T N -0.016 114.251 114.554 -0.479 0.000 3.010 111 T HA 0.482 4.832 4.350 -0.000 0.000 0.252 111 T C 1.231 174.983 174.700 -1.580 0.000 0.963 111 T CA 0.584 62.185 62.100 -0.832 0.000 0.952 111 T CB 0.322 68.942 68.868 -0.413 0.000 1.182 111 T HN 0.763 nan 8.240 nan 0.000 0.495 112 G N 1.365 109.559 108.800 -1.009 0.000 2.157 112 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.239 112 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.239 112 G C 0.070 174.823 174.900 -0.245 0.000 0.982 112 G CA 0.230 44.972 45.100 -0.596 0.000 0.650 112 G HN 0.672 nan 8.290 nan 0.000 0.527 113 V N 0.781 120.482 119.914 -0.356 0.000 2.555 113 V HA 0.706 4.826 4.120 -0.000 0.000 0.302 113 V C 0.010 175.962 176.094 -0.236 0.000 1.038 113 V CA -1.249 60.876 62.300 -0.292 0.000 0.887 113 V CB 1.620 33.153 31.823 -0.485 0.000 0.991 113 V HN 0.168 nan 8.190 nan 0.000 0.434 114 K N 3.215 123.506 120.400 -0.181 0.000 2.237 114 K HA 0.456 4.775 4.320 -0.000 0.000 0.270 114 K C -0.099 176.413 176.600 -0.147 0.000 1.015 114 K CA 0.066 56.248 56.287 -0.175 0.000 0.949 114 K CB 1.515 33.925 32.500 -0.150 0.000 0.976 114 K HN 0.877 nan 8.250 nan 0.000 0.472 115 T N 0.578 115.042 114.554 -0.151 0.000 2.654 115 T HA 0.486 4.835 4.350 -0.000 0.000 0.289 115 T C -1.437 173.209 174.700 -0.090 0.000 1.062 115 T CA -0.681 61.338 62.100 -0.134 0.000 1.041 115 T CB 0.387 69.106 68.868 -0.249 0.000 1.417 115 T HN 0.415 nan 8.240 nan 0.000 0.510 116 Y N 0.648 120.901 120.300 -0.079 0.000 2.376 116 Y HA 0.685 5.235 4.550 -0.000 0.000 0.325 116 Y C 0.404 176.272 175.900 -0.053 0.000 1.199 116 Y CA -1.472 56.590 58.100 -0.064 0.000 1.206 116 Y CB 0.020 38.444 38.460 -0.061 0.000 1.229 116 Y HN 0.333 nan 8.280 nan 0.000 0.480 117 N N 1.144 119.892 118.700 0.080 0.000 2.412 117 N HA 0.246 4.986 4.740 -0.000 0.000 0.258 117 N C 1.108 176.625 175.510 0.011 0.000 1.236 117 N CA 1.551 54.606 53.050 0.007 0.000 0.882 117 N CB 0.812 39.318 38.487 0.031 0.000 1.066 117 N HN 1.123 nan 8.380 nan 0.000 0.465 118 G N -0.183 108.572 108.800 -0.075 0.000 2.234 118 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 118 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 118 G C 0.215 175.011 174.900 -0.173 0.000 0.997 118 G CA 0.237 45.304 45.100 -0.055 0.000 0.623 118 G HN 0.914 nan 8.290 nan 0.000 0.514 119 A N 0.326 122.851 122.820 -0.491 0.000 2.340 119 A HA 0.775 5.095 4.320 -0.000 0.000 0.268 119 A C 0.035 177.415 177.584 -0.340 0.000 1.100 119 A CA 0.025 51.708 52.037 -0.589 0.000 0.803 119 A CB 0.616 18.795 19.000 -1.368 0.000 1.043 119 A HN 0.859 nan 8.150 nan 0.000 0.488 120 L N 2.036 123.126 121.223 -0.220 0.000 2.372 120 L HA 0.516 4.855 4.340 -0.000 0.000 0.273 120 L C 1.080 177.857 176.870 -0.154 0.000 0.989 120 L CA 0.199 54.924 54.840 -0.191 0.000 0.841 120 L CB 1.602 43.573 42.059 -0.146 0.000 1.225 120 L HN 1.245 nan 8.230 nan 0.000 0.414 121 G N 2.928 111.629 108.800 -0.164 0.000 2.168 121 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 121 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 121 G C -0.080 174.936 174.900 0.192 0.000 0.997 121 G CA 0.475 45.553 45.100 -0.036 0.000 0.708 121 G HN 0.651 nan 8.290 nan 0.000 0.520 122 V N -2.750 117.205 119.914 0.069 0.000 3.102 122 V HA 0.911 5.031 4.120 -0.000 0.000 0.312 122 V C 0.106 176.253 176.094 0.088 0.000 1.135 122 V CA -0.477 61.893 62.300 0.117 0.000 1.022 122 V CB 2.133 34.011 31.823 0.091 0.000 1.056 122 V HN 0.399 nan 8.190 nan 0.000 0.436 123 D N 1.327 121.835 120.400 0.179 0.000 2.539 123 D HA 0.292 4.932 4.640 -0.000 0.000 0.276 123 D C 1.323 177.698 176.300 0.124 0.000 1.206 123 D CA -0.244 53.824 54.000 0.113 0.000 1.081 123 D CB 0.745 41.666 40.800 0.201 0.000 1.142 123 D HN 0.819 nan 8.370 nan 0.000 0.595 124 I N -2.676 117.894 120.570 -0.000 0.000 2.756 124 I HA -0.127 4.042 4.170 -0.000 0.000 0.262 124 I C 0.842 176.820 176.117 -0.232 0.000 1.225 124 I CA 0.989 62.258 61.300 -0.051 0.000 1.472 124 I CB -0.486 37.413 38.000 -0.169 0.000 1.094 124 I HN 0.214 nan 8.210 nan 0.000 0.454 125 H N 1.907 121.044 119.070 0.111 0.000 2.539 125 H HA 0.216 4.772 4.556 -0.000 0.000 0.269 125 H C 0.193 175.560 175.328 0.065 0.000 0.980 125 H CA 0.426 56.510 56.048 0.060 0.000 1.152 125 H CB 0.045 29.835 29.762 0.047 0.000 1.407 125 H HN 0.553 nan 8.280 nan 0.000 0.564 126 E N 0.020 120.317 120.200 0.162 0.000 3.181 126 E HA -0.169 4.181 4.350 -0.000 0.000 0.293 126 E C 0.296 176.946 176.600 0.084 0.000 0.936 126 E CA 0.223 56.710 56.400 0.144 0.000 0.975 126 E CB -0.959 28.811 29.700 0.117 0.000 1.496 126 E HN 0.266 nan 8.360 nan 0.000 0.429 127 K N 1.867 122.311 120.400 0.073 0.000 2.249 127 K HA 0.113 4.432 4.320 -0.000 0.000 0.280 127 K C -0.347 176.152 176.600 -0.168 0.000 1.033 127 K CA -0.279 55.968 56.287 -0.067 0.000 0.946 127 K CB 0.672 33.104 32.500 -0.114 0.000 1.005 127 K HN -0.097 nan 8.250 nan 0.000 0.469 128 D N 2.971 123.230 120.400 -0.235 0.000 2.389 128 D HA 0.135 4.774 4.640 -0.000 0.000 0.247 128 D C -0.307 175.729 176.300 -0.439 0.000 1.128 128 D CA 0.442 54.272 54.000 -0.284 0.000 0.884 128 D CB 0.456 41.003 40.800 -0.421 0.000 1.194 128 D HN 0.363 nan 8.370 nan 0.000 0.441 129 H N 1.747 120.769 119.070 -0.079 0.000 2.589 129 H HA 0.298 4.854 4.556 -0.000 0.000 0.351 129 H C -2.277 173.063 175.328 0.020 0.000 1.074 129 H CA -1.725 54.288 56.048 -0.057 0.000 1.203 129 H CB 1.896 31.610 29.762 -0.080 0.000 1.558 129 H HN 0.156 nan 8.280 nan 0.000 0.522 130 P HA -0.023 nan 4.420 nan 0.000 0.268 130 P C 0.343 177.703 177.300 0.100 0.000 1.205 130 P CA -0.072 63.096 63.100 0.115 0.000 0.771 130 P CB 0.637 32.378 31.700 0.069 0.000 0.858 131 T N -0.508 114.109 114.554 0.106 0.000 2.927 131 T HA 0.250 4.600 4.350 -0.000 0.000 0.281 131 T C 1.149 175.875 174.700 0.044 0.000 0.998 131 T CA -0.663 61.459 62.100 0.037 0.000 1.019 131 T CB 0.547 69.400 68.868 -0.025 0.000 1.061 131 T HN 0.137 nan 8.240 nan 0.000 0.518 132 I N 1.394 121.984 120.570 0.032 0.000 2.423 132 I HA -0.021 4.149 4.170 -0.000 0.000 0.254 132 I C 1.959 177.862 176.117 -0.357 0.000 1.151 132 I CA 1.121 62.329 61.300 -0.153 0.000 1.421 132 I CB -0.622 37.250 38.000 -0.214 0.000 1.079 132 I HN 0.799 nan 8.210 nan 0.000 0.431 133 L N -0.033 121.024 121.223 -0.278 0.000 2.023 133 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 133 L C 2.389 179.240 176.870 -0.032 0.000 1.073 133 L CA 1.521 56.272 54.840 -0.150 0.000 0.745 133 L CB -0.532 41.556 42.059 0.047 0.000 0.900 133 L HN 0.211 nan 8.230 nan 0.000 0.435 134 E N -0.253 119.949 120.200 0.003 0.000 2.097 134 E HA -0.302 4.048 4.350 -0.000 0.000 0.196 134 E C 2.170 178.781 176.600 0.018 0.000 1.000 134 E CA 2.036 58.457 56.400 0.035 0.000 0.804 134 E CB -0.264 29.476 29.700 0.068 0.000 0.740 134 E HN 0.556 nan 8.360 nan 0.000 0.454 135 M N 0.326 119.926 119.600 -0.001 0.000 2.117 135 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 135 M C 2.522 178.806 176.300 -0.026 0.000 1.065 135 M CA 1.469 56.763 55.300 -0.009 0.000 1.114 135 M CB -0.244 32.349 32.600 -0.011 0.000 1.361 135 M HN 0.151 nan 8.290 nan 0.000 0.408 136 A N 0.457 123.244 122.820 -0.055 0.000 1.902 136 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 136 A C 2.142 179.744 177.584 0.030 0.000 1.181 136 A CA 2.042 54.069 52.037 -0.017 0.000 0.623 136 A CB -0.692 18.307 19.000 -0.002 0.000 0.818 136 A HN 0.458 nan 8.150 nan 0.000 0.443 137 K N -0.276 120.147 120.400 0.038 0.000 2.032 137 K HA -0.128 4.191 4.320 -0.000 0.000 0.209 137 K C 2.125 178.745 176.600 0.034 0.000 1.048 137 K CA 1.368 57.684 56.287 0.049 0.000 0.927 137 K CB -0.370 32.161 32.500 0.053 0.000 0.712 137 K HN 0.357 nan 8.250 nan 0.000 0.441 138 A N 0.775 123.610 122.820 0.026 0.000 1.978 138 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 138 A C 2.137 179.732 177.584 0.018 0.000 1.170 138 A CA 1.863 53.912 52.037 0.022 0.000 0.636 138 A CB -0.624 18.387 19.000 0.019 0.000 0.810 138 A HN 0.483 nan 8.150 nan 0.000 0.448 139 A N -1.972 120.858 122.820 0.016 0.000 2.251 139 A HA 0.425 4.744 4.320 -0.000 0.000 0.209 139 A C 1.705 179.303 177.584 0.023 0.000 1.187 139 A CA 1.124 53.170 52.037 0.014 0.000 0.823 139 A CB -0.909 18.093 19.000 0.004 0.000 0.846 139 A HN 1.893 nan 8.150 nan 0.000 0.486 140 G N -1.664 107.154 108.800 0.030 0.000 2.141 140 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.242 140 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.242 140 G C -0.074 174.858 174.900 0.053 0.000 0.982 140 G CA 0.241 45.363 45.100 0.036 0.000 0.662 140 G HN 0.354 nan 8.290 nan 0.000 0.527 141 L N 1.025 122.289 121.223 0.067 0.000 2.418 141 L HA 0.732 5.072 4.340 -0.000 0.000 0.265 141 L C 1.161 178.106 176.870 0.125 0.000 1.143 141 L CA 0.528 55.431 54.840 0.105 0.000 0.809 141 L CB 1.053 43.180 42.059 0.113 0.000 1.124 141 L HN 0.468 nan 8.230 nan 0.000 0.456 142 A N 1.035 123.951 122.820 0.160 0.000 2.332 142 A HA 0.637 4.957 4.320 -0.000 0.000 0.258 142 A C -0.012 177.687 177.584 0.192 0.000 1.087 142 A CA 0.036 52.151 52.037 0.130 0.000 0.802 142 A CB 0.141 19.192 19.000 0.085 0.000 1.042 142 A HN 0.743 nan 8.150 nan 0.000 0.489 143 T N -1.323 113.318 114.554 0.146 0.000 2.912 143 T HA 0.726 5.076 4.350 -0.000 0.000 0.299 143 T C -0.289 174.490 174.700 0.132 0.000 1.052 143 T CA -0.009 62.220 62.100 0.216 0.000 0.996 143 T CB 1.737 70.742 68.868 0.229 0.000 1.070 143 T HN 1.535 nan 8.240 nan 0.000 0.465 144 G N 0.930 109.808 108.800 0.130 0.000 2.571 144 G HA2 0.597 4.557 3.960 -0.000 0.000 0.304 144 G HA3 0.597 4.557 3.960 -0.000 0.000 0.304 144 G C -1.580 173.350 174.900 0.050 0.000 1.314 144 G CA -0.843 44.277 45.100 0.033 0.000 0.975 144 G HN 0.777 nan 8.290 nan 0.000 0.485 145 N N 0.778 119.508 118.700 0.049 0.000 2.594 145 N HA 0.440 5.179 4.740 -0.000 0.000 0.280 145 N C -1.364 174.173 175.510 0.044 0.000 1.156 145 N CA -0.234 52.858 53.050 0.070 0.000 0.831 145 N CB 1.892 40.443 38.487 0.107 0.000 1.379 145 N HN 0.281 nan 8.380 nan 0.000 0.536 146 V N 1.290 121.221 119.914 0.027 0.000 2.604 146 V HA 0.823 4.942 4.120 -0.000 0.000 0.305 146 V C -0.214 175.900 176.094 0.033 0.000 1.043 146 V CA -0.582 61.735 62.300 0.028 0.000 0.888 146 V CB 1.669 33.490 31.823 -0.002 0.000 0.995 146 V HN 0.655 nan 8.190 nan 0.000 0.429 147 S N 1.556 117.284 115.700 0.046 0.000 2.565 147 S HA 0.388 4.858 4.470 -0.000 0.000 0.269 147 S C 0.661 175.289 174.600 0.048 0.000 1.153 147 S CA 0.226 58.451 58.200 0.040 0.000 0.835 147 S CB 2.107 65.337 63.200 0.049 0.000 1.122 147 S HN 1.012 nan 8.310 nan 0.000 0.462 148 T N 0.626 115.199 114.554 0.031 0.000 3.088 148 T HA 0.474 4.824 4.350 -0.000 0.000 0.259 148 T C 0.920 175.649 174.700 0.047 0.000 1.122 148 T CA 0.584 62.703 62.100 0.031 0.000 1.095 148 T CB -0.207 68.660 68.868 -0.001 0.000 0.930 148 T HN 0.903 nan 8.240 nan 0.000 0.508 149 A N 1.237 124.088 122.820 0.050 0.000 2.274 149 A HA 0.541 4.861 4.320 -0.000 0.000 0.297 149 A C -0.030 177.585 177.584 0.051 0.000 1.191 149 A CA -0.825 51.246 52.037 0.058 0.000 0.889 149 A CB 0.312 19.351 19.000 0.064 0.000 1.294 149 A HN 0.479 nan 8.150 nan 0.000 0.506 150 E N -0.264 119.966 120.200 0.051 0.000 2.417 150 E HA 0.055 4.405 4.350 -0.000 0.000 0.261 150 E C 0.319 176.898 176.600 -0.035 0.000 1.000 150 E CA -0.391 56.026 56.400 0.028 0.000 0.919 150 E CB 0.381 30.113 29.700 0.053 0.000 0.955 150 E HN 0.465 nan 8.360 nan 0.000 0.455 151 L N 3.537 124.742 121.223 -0.030 0.000 2.349 151 L HA -0.207 4.133 4.340 -0.000 0.000 0.220 151 L C 1.544 178.323 176.870 -0.152 0.000 1.130 151 L CA 1.764 56.578 54.840 -0.044 0.000 0.791 151 L CB -0.483 41.591 42.059 0.025 0.000 0.918 151 L HN 0.542 nan 8.230 nan 0.000 0.444 152 Q N -1.479 118.119 119.800 -0.336 0.000 2.425 152 Q HA 0.034 4.374 4.340 -0.000 0.000 0.204 152 Q C 0.507 176.136 176.000 -0.618 0.000 0.933 152 Q CA -0.079 55.327 55.803 -0.662 0.000 0.939 152 Q CB -0.057 27.900 28.738 -1.302 0.000 1.044 152 Q HN 0.311 nan 8.270 nan 0.000 0.513 153 D N -0.372 119.847 120.400 -0.302 0.000 2.378 153 D HA 0.108 4.747 4.640 -0.000 0.000 0.238 153 D C 0.933 177.209 176.300 -0.039 0.000 1.180 153 D CA 0.531 54.497 54.000 -0.057 0.000 0.895 153 D CB 0.862 41.688 40.800 0.042 0.000 1.192 153 D HN 0.138 nan 8.370 nan 0.000 0.438 154 A N 2.054 124.890 122.820 0.028 0.000 1.917 154 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 154 A C 2.079 179.651 177.584 -0.021 0.000 1.182 154 A CA 2.393 54.428 52.037 -0.002 0.000 0.633 154 A CB -0.922 18.090 19.000 0.021 0.000 0.819 154 A HN 0.708 nan 8.150 nan 0.000 0.448 155 T N 0.477 115.054 114.554 0.038 0.000 2.643 155 T HA -0.079 4.271 4.350 -0.000 0.000 0.264 155 T C -0.188 174.563 174.700 0.084 0.000 1.045 155 T CA 1.623 63.775 62.100 0.086 0.000 1.155 155 T CB -1.308 67.673 68.868 0.188 0.000 0.863 155 T HN 0.503 nan 8.240 nan 0.000 0.420 156 P HA 0.189 nan 4.420 nan 0.000 0.220 156 P C 1.417 178.723 177.300 0.009 0.000 1.152 156 P CA 0.990 64.128 63.100 0.064 0.000 0.812 156 P CB -0.235 31.491 31.700 0.043 0.000 0.792 157 A N 0.658 123.452 122.820 -0.044 0.000 2.015 157 A HA 0.001 4.320 4.320 -0.000 0.000 0.219 157 A C 2.393 179.904 177.584 -0.121 0.000 1.163 157 A CA 1.676 53.659 52.037 -0.091 0.000 0.646 157 A CB -1.451 17.474 19.000 -0.125 0.000 0.806 157 A HN 0.202 nan 8.150 nan 0.000 0.448 158 A N -0.117 122.624 122.820 -0.131 0.000 1.978 158 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 158 A C 2.067 179.537 177.584 -0.189 0.000 1.170 158 A CA 1.509 53.424 52.037 -0.204 0.000 0.636 158 A CB -0.510 18.317 19.000 -0.288 0.000 0.810 158 A HN 0.503 nan 8.150 nan 0.000 0.448 159 L N -0.739 120.433 121.223 -0.084 0.000 2.240 159 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 159 L C 2.077 178.911 176.870 -0.059 0.000 1.106 159 L CA 1.343 56.171 54.840 -0.021 0.000 0.793 159 L CB -0.075 42.052 42.059 0.114 0.000 0.927 159 L HN 0.468 nan 8.230 nan 0.000 0.446 160 V N -5.110 114.749 119.914 -0.090 0.000 3.502 160 V HA 0.560 4.679 4.120 -0.000 0.000 0.288 160 V C 0.450 176.455 176.094 -0.148 0.000 1.461 160 V CA -0.013 62.244 62.300 -0.072 0.000 1.029 160 V CB 0.239 32.059 31.823 -0.004 0.000 0.843 160 V HN 0.094 nan 8.190 nan 0.000 0.438 161 A N 0.039 122.691 122.820 -0.279 0.000 2.435 161 A HA 0.887 5.206 4.320 -0.000 0.000 0.304 161 A C -1.326 175.975 177.584 -0.472 0.000 1.064 161 A CA -0.580 51.302 52.037 -0.258 0.000 0.727 161 A CB 1.089 20.005 19.000 -0.141 0.000 1.284 161 A HN 0.642 nan 8.150 nan 0.000 0.415 162 H N 0.155 119.204 119.070 -0.035 0.000 2.953 162 H HA 0.515 5.071 4.556 -0.000 0.000 0.290 162 H C -0.516 174.797 175.328 -0.023 0.000 1.113 162 H CA -0.410 55.617 56.048 -0.036 0.000 1.454 162 H CB 1.493 31.237 29.762 -0.030 0.000 1.525 162 H HN 0.700 nan 8.280 nan 0.000 0.505 163 V N -0.048 119.893 119.914 0.045 0.000 3.007 163 V HA 0.428 4.547 4.120 -0.000 0.000 0.311 163 V C 1.094 177.212 176.094 0.041 0.000 1.120 163 V CA -0.548 61.776 62.300 0.040 0.000 0.980 163 V CB 1.971 33.807 31.823 0.021 0.000 1.033 163 V HN 0.715 nan 8.190 nan 0.000 0.429 164 T N -1.373 113.224 114.554 0.072 0.000 3.035 164 T HA 0.138 4.488 4.350 -0.000 0.000 0.268 164 T C 0.787 175.568 174.700 0.135 0.000 1.109 164 T CA 1.072 63.252 62.100 0.134 0.000 1.119 164 T CB -0.096 68.856 68.868 0.141 0.000 0.900 164 T HN 1.329 nan 8.240 nan 0.000 0.503 165 S N 0.434 116.177 115.700 0.072 0.000 2.548 165 S HA 0.405 4.875 4.470 -0.000 0.000 0.276 165 S C 0.928 175.552 174.600 0.041 0.000 1.129 165 S CA -0.984 57.253 58.200 0.062 0.000 0.931 165 S CB 1.654 64.892 63.200 0.062 0.000 1.068 165 S HN 0.485 nan 8.310 nan 0.000 0.480 166 R N 3.380 123.899 120.500 0.031 0.000 2.200 166 R HA -0.008 4.332 4.340 -0.000 0.000 0.234 166 R C 0.934 177.324 176.300 0.150 0.000 1.127 166 R CA 1.137 57.274 56.100 0.061 0.000 0.989 166 R CB -0.347 29.978 30.300 0.041 0.000 0.869 166 R HN 0.460 nan 8.270 nan 0.000 0.459 167 K N 0.606 121.055 120.400 0.081 0.000 2.365 167 K HA -0.007 4.313 4.320 -0.000 0.000 0.199 167 K C 0.571 177.214 176.600 0.071 0.000 1.045 167 K CA 0.658 56.955 56.287 0.016 0.000 0.962 167 K CB 0.001 32.471 32.500 -0.051 0.000 0.759 167 K HN 0.208 nan 8.250 nan 0.000 0.469 168 c N 2.749 121.416 118.600 0.112 0.000 3.183 168 c HA 0.111 4.680 4.570 -0.000 0.000 0.545 168 c C 1.561 175.753 174.090 0.170 0.000 1.044 168 c CA -0.826 55.562 56.329 0.097 0.000 1.117 168 c CB -2.524 40.018 42.510 0.053 0.000 1.393 168 c HN 0.298 nan 8.230 nan 0.000 0.611 169 Y N 1.775 122.042 120.300 -0.053 0.000 2.145 169 Y HA 0.080 4.630 4.550 -0.001 0.000 0.286 169 Y C 1.843 177.677 175.900 -0.111 0.000 1.145 169 Y CA 1.645 59.700 58.100 -0.075 0.000 1.148 169 Y CB -0.532 37.890 38.460 -0.063 0.000 0.981 169 Y HN 0.566 nan 8.280 nan 0.000 0.507 170 G N -3.129 105.719 108.800 0.080 0.000 2.866 170 G HA2 0.369 4.328 3.960 -0.000 0.000 0.289 170 G HA3 0.369 4.328 3.960 -0.000 0.000 0.289 170 G C -2.196 172.696 174.900 -0.013 0.000 1.396 170 G CA -1.005 44.079 45.100 -0.028 0.000 0.848 170 G HN -0.265 nan 8.290 nan 0.000 0.515 171 P HA -0.153 nan 4.420 nan 0.000 0.215 171 P C 2.217 179.514 177.300 -0.005 0.000 1.157 171 P CA 2.149 65.241 63.100 -0.013 0.000 0.874 171 P CB 0.180 31.872 31.700 -0.013 0.000 0.790 172 S N -0.975 114.721 115.700 -0.007 0.000 2.365 172 S HA -0.243 4.227 4.470 -0.000 0.000 0.221 172 S C 2.009 176.604 174.600 -0.009 0.000 1.037 172 S CA 1.884 60.079 58.200 -0.008 0.000 1.060 172 S CB -1.177 62.017 63.200 -0.010 0.000 0.974 172 S HN 0.107 nan 8.310 nan 0.000 0.427 173 A N 0.088 122.902 122.820 -0.010 0.000 1.969 173 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 173 A C 2.330 179.912 177.584 -0.003 0.000 1.169 173 A CA 2.155 54.182 52.037 -0.016 0.000 0.635 173 A CB -1.366 17.617 19.000 -0.028 0.000 0.810 173 A HN 0.610 nan 8.150 nan 0.000 0.445 174 T N 0.121 114.679 114.554 0.007 0.000 2.708 174 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 174 T C 2.264 176.968 174.700 0.006 0.000 1.037 174 T CA 1.671 63.778 62.100 0.011 0.000 1.146 174 T CB -0.376 68.499 68.868 0.012 0.000 0.865 174 T HN 0.498 nan 8.240 nan 0.000 0.435 175 S N 1.215 116.916 115.700 0.003 0.000 2.372 175 S HA -0.232 4.237 4.470 -0.000 0.000 0.227 175 S C 2.149 176.748 174.600 -0.001 0.000 1.044 175 S CA 1.655 59.856 58.200 0.001 0.000 1.050 175 S CB -0.391 62.809 63.200 -0.001 0.000 0.901 175 S HN 0.598 nan 8.310 nan 0.000 0.447 176 Q N 0.201 119.998 119.800 -0.004 0.000 2.269 176 Q HA 0.054 4.394 4.340 -0.000 0.000 0.201 176 Q C 1.452 177.448 176.000 -0.006 0.000 0.946 176 Q CA 0.970 56.768 55.803 -0.007 0.000 0.877 176 Q CB 0.129 28.859 28.738 -0.013 0.000 0.963 176 Q HN 0.389 nan 8.270 nan 0.000 0.472 177 K N -1.729 118.669 120.400 -0.003 0.000 2.435 177 K HA 0.226 4.546 4.320 -0.000 0.000 0.199 177 K C 0.046 176.653 176.600 0.012 0.000 1.153 177 K CA 0.039 56.327 56.287 0.001 0.000 0.974 177 K CB 1.233 33.731 32.500 -0.004 0.000 0.997 177 K HN -0.000 nan 8.250 nan 0.000 0.547 178 c N 2.576 121.185 118.600 0.015 0.000 2.975 178 c HA 0.261 4.831 4.570 -0.000 0.000 0.234 178 c C -1.743 172.357 174.090 0.017 0.000 1.666 178 c CA -1.434 54.909 56.329 0.022 0.000 1.534 178 c CB 0.209 42.737 42.510 0.029 0.000 2.642 178 c HN 0.255 nan 8.230 nan 0.000 0.516 179 P HA -0.170 nan 4.420 nan 0.000 0.217 179 P C 1.717 179.023 177.300 0.010 0.000 1.151 179 P CA 2.128 65.232 63.100 0.007 0.000 0.849 179 P CB 0.098 31.800 31.700 0.004 0.000 0.787 180 G N -0.681 108.127 108.800 0.013 0.000 2.462 180 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 180 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 180 G C 1.320 176.230 174.900 0.017 0.000 1.121 180 G CA 0.891 45.999 45.100 0.014 0.000 0.758 180 G HN 0.370 nan 8.290 nan 0.000 0.559 181 N N 0.076 118.788 118.700 0.021 0.000 2.356 181 N HA 0.336 5.076 4.740 -0.000 0.000 0.178 181 N C 0.979 176.500 175.510 0.019 0.000 1.075 181 N CA 0.115 53.178 53.050 0.023 0.000 0.889 181 N CB 0.375 38.880 38.487 0.030 0.000 0.999 181 N HN 0.299 nan 8.380 nan 0.000 0.464 182 A N 0.805 123.635 122.820 0.015 0.000 2.546 182 A HA 0.013 4.332 4.320 -0.000 0.000 0.243 182 A C 1.224 178.817 177.584 0.014 0.000 1.063 182 A CA -0.174 51.870 52.037 0.013 0.000 0.757 182 A CB 0.122 19.128 19.000 0.009 0.000 0.991 182 A HN 0.237 nan 8.150 nan 0.000 0.503 183 L N 1.825 123.058 121.223 0.018 0.000 2.042 183 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 183 L C 2.668 179.548 176.870 0.016 0.000 1.076 183 L CA 2.590 57.444 54.840 0.023 0.000 0.749 183 L CB -0.479 41.601 42.059 0.035 0.000 0.893 183 L HN 0.899 nan 8.230 nan 0.000 0.432 184 E N -0.934 119.274 120.200 0.013 0.000 2.515 184 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 184 E C 1.318 177.921 176.600 0.004 0.000 1.071 184 E CA 0.872 57.277 56.400 0.007 0.000 0.880 184 E CB -0.073 29.631 29.700 0.006 0.000 0.828 184 E HN 0.300 nan 8.360 nan 0.000 0.540 185 K N -0.575 119.829 120.400 0.005 0.000 2.387 185 K HA 0.253 4.573 4.320 -0.000 0.000 0.203 185 K C 0.801 177.403 176.600 0.003 0.000 1.030 185 K CA 0.571 56.860 56.287 0.003 0.000 1.099 185 K CB 0.846 33.349 32.500 0.004 0.000 0.863 185 K HN 0.257 nan 8.250 nan 0.000 0.529 186 G N -0.497 108.305 108.800 0.004 0.000 2.195 186 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.246 186 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.246 186 G C 0.532 175.436 174.900 0.006 0.000 0.984 186 G CA -0.166 44.935 45.100 0.003 0.000 0.633 186 G HN 0.526 nan 8.290 nan 0.000 0.525 187 G N -0.397 108.409 108.800 0.010 0.000 2.616 187 G HA2 0.507 4.467 3.960 -0.000 0.000 0.268 187 G HA3 0.507 4.467 3.960 -0.000 0.000 0.268 187 G C 0.868 175.780 174.900 0.021 0.000 1.213 187 G CA 0.323 45.431 45.100 0.014 0.000 0.926 187 G HN 0.396 nan 8.290 nan 0.000 0.523 188 K N -0.361 120.054 120.400 0.025 0.000 2.296 188 K HA 0.334 4.654 4.320 -0.000 0.000 0.200 188 K C 1.111 177.735 176.600 0.040 0.000 1.048 188 K CA 0.798 57.106 56.287 0.035 0.000 0.966 188 K CB 0.044 32.569 32.500 0.041 0.000 0.754 188 K HN 0.941 nan 8.250 nan 0.000 0.466 189 G N 0.668 109.486 108.800 0.031 0.000 2.392 189 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.677 189 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.677 189 G C -0.592 174.313 174.900 0.009 0.000 1.334 189 G CA -0.531 44.582 45.100 0.022 0.000 0.961 189 G HN 0.151 nan 8.290 nan 0.000 0.616 190 S N -0.744 114.950 115.700 -0.010 0.000 2.617 190 S HA 0.553 5.022 4.470 -0.000 0.000 0.259 190 S C 1.847 176.420 174.600 -0.045 0.000 1.301 190 S CA 0.042 58.231 58.200 -0.020 0.000 0.984 190 S CB 0.896 64.074 63.200 -0.036 0.000 0.954 190 S HN 0.868 nan 8.310 nan 0.000 0.572 191 I N 0.927 121.465 120.570 -0.053 0.000 2.118 191 I HA -0.245 3.925 4.170 -0.000 0.000 0.241 191 I C 2.720 178.747 176.117 -0.150 0.000 1.070 191 I CA 1.907 63.147 61.300 -0.101 0.000 1.327 191 I CB -1.038 36.884 38.000 -0.130 0.000 1.034 191 I HN 0.751 nan 8.210 nan 0.000 0.405 192 T N -0.111 114.312 114.554 -0.219 0.000 2.788 192 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 192 T C 1.720 176.261 174.700 -0.266 0.000 1.044 192 T CA 1.413 63.304 62.100 -0.348 0.000 1.139 192 T CB -0.278 68.223 68.868 -0.612 0.000 0.867 192 T HN 0.425 nan 8.240 nan 0.000 0.454 193 E N 0.966 121.059 120.200 -0.178 0.000 2.106 193 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 193 E C 2.535 179.104 176.600 -0.052 0.000 0.984 193 E CA 0.896 57.234 56.400 -0.103 0.000 0.806 193 E CB -0.081 29.592 29.700 -0.046 0.000 0.750 193 E HN 0.594 nan 8.360 nan 0.000 0.458 194 Q N 0.459 120.237 119.800 -0.036 0.000 2.123 194 Q HA -0.103 4.237 4.340 -0.000 0.000 0.199 194 Q C 2.431 178.432 176.000 0.002 0.000 0.966 194 Q CA 0.703 56.508 55.803 0.004 0.000 0.845 194 Q CB -0.156 28.593 28.738 0.018 0.000 0.907 194 Q HN 0.299 nan 8.270 nan 0.000 0.439 195 L N 0.585 121.787 121.223 -0.034 0.000 2.012 195 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 195 L C 2.061 178.953 176.870 0.036 0.000 1.073 195 L CA 1.089 55.924 54.840 -0.008 0.000 0.748 195 L CB -0.198 41.838 42.059 -0.040 0.000 0.891 195 L HN 0.189 nan 8.230 nan 0.000 0.431 196 L N 0.386 121.599 121.223 -0.016 0.000 2.046 196 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 196 L C 2.360 179.294 176.870 0.106 0.000 1.077 196 L CA 1.567 56.397 54.840 -0.017 0.000 0.747 196 L CB -1.413 40.546 42.059 -0.167 0.000 0.896 196 L HN 0.400 nan 8.230 nan 0.000 0.432 197 N N -0.380 118.359 118.700 0.064 0.000 2.142 197 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 197 N C 1.876 177.447 175.510 0.103 0.000 1.023 197 N CA 1.384 54.490 53.050 0.093 0.000 0.852 197 N CB -0.374 38.165 38.487 0.087 0.000 0.998 197 N HN 0.327 nan 8.380 nan 0.000 0.424 198 A N 0.941 123.818 122.820 0.095 0.000 1.903 198 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 198 A C 1.103 178.746 177.584 0.098 0.000 1.191 198 A CA 1.557 53.649 52.037 0.091 0.000 0.638 198 A CB -0.616 18.430 19.000 0.077 0.000 0.823 198 A HN 0.466 nan 8.150 nan 0.000 0.451 199 R N -1.913 118.674 120.500 0.145 0.000 3.205 199 R HA -0.154 4.186 4.340 -0.000 0.000 0.249 199 R C 0.153 176.483 176.300 0.051 0.000 0.937 199 R CA 0.148 56.311 56.100 0.105 0.000 0.641 199 R CB -2.016 28.294 30.300 0.016 0.000 1.114 199 R HN 1.003 nan 8.270 nan 0.000 0.451 200 A N 0.659 123.535 122.820 0.093 0.000 2.386 200 A HA 0.102 4.422 4.320 -0.000 0.000 0.246 200 A C 1.048 178.649 177.584 0.027 0.000 1.089 200 A CA 0.179 52.260 52.037 0.075 0.000 0.790 200 A CB 0.263 19.326 19.000 0.104 0.000 1.042 200 A HN 0.551 nan 8.150 nan 0.000 0.497 201 D N -0.696 119.713 120.400 0.014 0.000 2.117 201 D HA -0.011 4.628 4.640 -0.000 0.000 0.198 201 D C 0.025 176.309 176.300 -0.026 0.000 0.982 201 D CA 1.596 55.578 54.000 -0.030 0.000 0.828 201 D CB 0.037 40.821 40.800 -0.027 0.000 0.967 201 D HN 0.178 nan 8.370 nan 0.000 0.464 202 V N 0.636 120.550 119.914 -0.001 0.000 2.569 202 V HA 0.285 4.404 4.120 -0.000 0.000 0.301 202 V C -0.519 175.592 176.094 0.028 0.000 1.044 202 V CA -0.469 61.830 62.300 -0.001 0.000 0.874 202 V CB 2.271 34.069 31.823 -0.043 0.000 1.002 202 V HN -0.120 nan 8.190 nan 0.000 0.424 203 T N 6.702 121.279 114.554 0.039 0.000 2.937 203 T HA 0.732 5.082 4.350 -0.000 0.000 0.297 203 T C -0.830 173.876 174.700 0.010 0.000 0.991 203 T CA -0.357 61.767 62.100 0.040 0.000 0.990 203 T CB 1.023 69.928 68.868 0.061 0.000 0.991 203 T HN 0.391 nan 8.240 nan 0.000 0.440 204 L N 2.335 123.581 121.223 0.038 0.000 2.431 204 L HA 0.928 5.268 4.340 -0.000 0.000 0.266 204 L C 0.416 177.351 176.870 0.108 0.000 0.978 204 L CA -0.726 54.166 54.840 0.085 0.000 0.822 204 L CB 2.270 44.483 42.059 0.256 0.000 1.310 204 L HN 0.896 nan 8.230 nan 0.000 0.409 205 G N 0.872 109.724 108.800 0.086 0.000 2.348 205 G HA2 0.515 4.475 3.960 -0.000 0.000 0.296 205 G HA3 0.515 4.475 3.960 -0.000 0.000 0.296 205 G C -1.020 173.919 174.900 0.064 0.000 1.258 205 G CA 0.048 45.214 45.100 0.111 0.000 0.868 205 G HN 0.802 nan 8.290 nan 0.000 0.488 206 G N -2.075 106.760 108.800 0.058 0.000 2.606 206 G HA2 0.626 4.586 3.960 -0.000 0.000 0.262 206 G HA3 0.626 4.586 3.960 -0.000 0.000 0.262 206 G C 0.975 175.889 174.900 0.023 0.000 1.394 206 G CA 0.381 45.506 45.100 0.041 0.000 1.044 206 G HN 2.330 nan 8.290 nan 0.000 0.553 207 G N -2.084 106.746 108.800 0.050 0.000 2.248 207 G HA2 0.182 4.142 3.960 -0.000 0.000 0.252 207 G HA3 0.182 4.142 3.960 -0.000 0.000 0.252 207 G C 0.927 175.917 174.900 0.149 0.000 1.085 207 G CA 0.863 46.016 45.100 0.088 0.000 0.845 207 G HN 1.550 nan 8.290 nan 0.000 0.494 208 A N -0.264 122.601 122.820 0.075 0.000 2.016 208 A HA 0.200 4.520 4.320 -0.000 0.000 0.217 208 A C 2.182 179.858 177.584 0.154 0.000 1.162 208 A CA 2.121 54.194 52.037 0.060 0.000 0.662 208 A CB -0.248 18.722 19.000 -0.050 0.000 0.812 208 A HN 0.554 nan 8.150 nan 0.000 0.450 209 K N -0.337 120.134 120.400 0.117 0.000 2.015 209 K HA -0.204 4.115 4.320 -0.000 0.000 0.216 209 K C 1.882 178.547 176.600 0.108 0.000 1.052 209 K CA 2.182 58.529 56.287 0.099 0.000 0.937 209 K CB -0.486 32.065 32.500 0.086 0.000 0.719 209 K HN 0.452 nan 8.250 nan 0.000 0.446 210 T N 0.687 115.306 114.554 0.109 0.000 2.881 210 T HA -0.116 4.233 4.350 -0.000 0.000 0.270 210 T C 1.385 176.043 174.700 -0.070 0.000 1.068 210 T CA 1.150 63.256 62.100 0.011 0.000 1.131 210 T CB -0.278 68.562 68.868 -0.046 0.000 0.871 210 T HN 0.175 nan 8.240 nan 0.000 0.479 211 F N 1.342 121.262 119.950 -0.050 0.000 2.641 211 F HA 0.165 4.691 4.527 -0.001 0.000 0.298 211 F C 2.312 178.080 175.800 -0.054 0.000 1.146 211 F CA 0.163 58.118 58.000 -0.075 0.000 1.464 211 F CB -0.429 38.504 39.000 -0.112 0.000 1.101 211 F HN 0.149 nan 8.300 nan 0.000 0.585 212 A N -0.712 122.170 122.820 0.103 0.000 2.169 212 A HA 0.007 4.327 4.320 -0.000 0.000 0.212 212 A C 0.964 178.564 177.584 0.027 0.000 1.153 212 A CA 0.099 52.171 52.037 0.058 0.000 0.756 212 A CB -0.481 18.547 19.000 0.046 0.000 0.813 212 A HN 0.286 nan 8.150 nan 0.000 0.471 213 E N 0.636 120.838 120.200 0.003 0.000 2.374 213 E HA 0.358 4.708 4.350 -0.000 0.000 0.260 213 E C -0.040 176.555 176.600 -0.009 0.000 1.101 213 E CA 0.102 56.496 56.400 -0.010 0.000 0.907 213 E CB 0.671 30.355 29.700 -0.028 0.000 1.014 213 E HN 0.371 nan 8.360 nan 0.000 0.427 214 T N -2.048 112.508 114.554 0.002 0.000 2.895 214 T HA 0.601 4.950 4.350 -0.000 0.000 0.283 214 T C -0.118 174.592 174.700 0.017 0.000 1.014 214 T CA -1.044 61.066 62.100 0.016 0.000 1.037 214 T CB 1.557 70.441 68.868 0.027 0.000 1.006 214 T HN 0.488 nan 8.240 nan 0.000 0.468 215 A N 2.107 124.949 122.820 0.038 0.000 2.440 215 A HA 0.475 4.795 4.320 -0.000 0.000 0.251 215 A C 1.508 179.120 177.584 0.046 0.000 1.089 215 A CA -0.050 52.018 52.037 0.051 0.000 0.779 215 A CB -0.111 18.953 19.000 0.107 0.000 1.022 215 A HN 1.203 nan 8.150 nan 0.000 0.492 216 T N -0.893 113.681 114.554 0.033 0.000 3.129 216 T HA 0.524 4.874 4.350 -0.000 0.000 0.251 216 T C 0.491 175.204 174.700 0.021 0.000 1.117 216 T CA 0.792 62.906 62.100 0.023 0.000 1.034 216 T CB -0.399 68.478 68.868 0.014 0.000 0.968 216 T HN 1.829 nan 8.240 nan 0.000 0.526 217 A N -0.730 122.108 122.820 0.031 0.000 2.467 217 A HA 0.778 5.098 4.320 -0.000 0.000 0.301 217 A C 0.401 178.000 177.584 0.025 0.000 1.126 217 A CA -0.216 51.832 52.037 0.018 0.000 0.632 217 A CB 0.365 19.373 19.000 0.013 0.000 1.331 217 A HN 1.511 nan 8.150 nan 0.000 0.482 218 G N -0.630 108.162 108.800 -0.014 0.000 2.750 218 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.228 218 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.228 218 G C 0.540 175.346 174.900 -0.157 0.000 1.367 218 G CA 0.848 45.909 45.100 -0.065 0.000 0.871 218 G HN 1.245 nan 8.290 nan 0.000 0.560 219 E N -0.824 119.145 120.200 -0.385 0.000 2.171 219 E HA -0.109 4.240 4.350 -0.000 0.000 0.197 219 E C 1.327 177.557 176.600 -0.617 0.000 0.997 219 E CA 2.000 57.986 56.400 -0.690 0.000 0.810 219 E CB -0.079 28.772 29.700 -1.416 0.000 0.738 219 E HN 0.543 nan 8.360 nan 0.000 0.467 220 W N 1.129 122.434 121.300 0.008 0.000 2.966 220 W HA 0.199 4.859 4.660 -0.000 0.000 0.406 220 W C 0.278 176.799 176.519 0.003 0.000 1.027 220 W CA -0.645 56.705 57.345 0.008 0.000 1.930 220 W CB -0.566 28.901 29.460 0.013 0.000 1.144 220 W HN 0.086 nan 8.180 nan 0.000 0.626 221 Q N 0.703 120.569 119.800 0.111 0.000 2.326 221 Q HA 0.175 4.515 4.340 -0.000 0.000 0.314 221 Q C 1.525 177.569 176.000 0.073 0.000 1.091 221 Q CA 2.290 58.137 55.803 0.074 0.000 0.974 221 Q CB 0.500 29.252 28.738 0.023 0.000 1.220 221 Q HN 0.440 nan 8.270 nan 0.000 0.398 222 G N 2.960 111.797 108.800 0.062 0.000 2.245 222 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.264 222 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.264 222 G C -0.225 174.713 174.900 0.063 0.000 0.985 222 G CA 0.683 45.814 45.100 0.051 0.000 0.625 222 G HN 0.593 nan 8.290 nan 0.000 0.536 223 K N 1.272 121.729 120.400 0.096 0.000 2.087 223 K HA 0.551 4.871 4.320 -0.000 0.000 0.255 223 K C 1.015 177.657 176.600 0.070 0.000 0.988 223 K CA 0.058 56.401 56.287 0.094 0.000 0.915 223 K CB 0.948 33.532 32.500 0.140 0.000 1.043 223 K HN 0.326 nan 8.250 nan 0.000 0.457 224 T N -1.378 113.204 114.554 0.047 0.000 2.813 224 T HA 0.117 4.467 4.350 -0.000 0.000 0.297 224 T C 1.446 176.158 174.700 0.021 0.000 1.036 224 T CA -0.490 61.630 62.100 0.033 0.000 1.044 224 T CB 0.339 69.228 68.868 0.035 0.000 0.993 224 T HN 0.469 nan 8.240 nan 0.000 0.535 225 L N 0.056 121.284 121.223 0.009 0.000 2.201 225 L HA 0.007 4.346 4.340 -0.000 0.000 0.212 225 L C 3.193 180.130 176.870 0.111 0.000 1.105 225 L CA 1.128 55.958 54.840 -0.017 0.000 0.775 225 L CB -0.559 41.388 42.059 -0.187 0.000 0.913 225 L HN 0.747 nan 8.230 nan 0.000 0.440 226 R N 0.470 121.062 120.500 0.153 0.000 2.066 226 R HA -0.149 4.190 4.340 -0.000 0.000 0.232 226 R C 2.189 178.473 176.300 -0.027 0.000 1.131 226 R CA 1.424 57.561 56.100 0.061 0.000 0.955 226 R CB -0.000 30.311 30.300 0.018 0.000 0.851 226 R HN 0.411 nan 8.270 nan 0.000 0.432 227 E N 0.016 120.210 120.200 -0.010 0.000 2.110 227 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 227 E C 1.860 178.424 176.600 -0.060 0.000 0.988 227 E CA 1.187 57.578 56.400 -0.014 0.000 0.804 227 E CB -0.072 29.641 29.700 0.021 0.000 0.745 227 E HN 0.461 nan 8.360 nan 0.000 0.458 228 E N 1.110 121.241 120.200 -0.115 0.000 2.038 228 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 228 E C 2.144 178.534 176.600 -0.350 0.000 1.000 228 E CA 1.197 57.390 56.400 -0.346 0.000 0.803 228 E CB -0.123 29.323 29.700 -0.424 0.000 0.750 228 E HN 0.203 nan 8.360 nan 0.000 0.448 229 A N 1.012 123.680 122.820 -0.253 0.000 1.917 229 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 229 A C 1.957 179.505 177.584 -0.060 0.000 1.182 229 A CA 1.988 53.859 52.037 -0.276 0.000 0.633 229 A CB -0.661 18.071 19.000 -0.447 0.000 0.819 229 A HN 0.419 nan 8.150 nan 0.000 0.448 230 E N -0.407 119.755 120.200 -0.064 0.000 2.051 230 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 230 E C 2.322 178.931 176.600 0.016 0.000 0.991 230 E CA 0.946 57.343 56.400 -0.005 0.000 0.799 230 E CB -0.330 29.360 29.700 -0.016 0.000 0.748 230 E HN 0.620 nan 8.360 nan 0.000 0.449 231 A N 1.789 124.603 122.820 -0.010 0.000 2.024 231 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 231 A C 1.824 179.445 177.584 0.062 0.000 1.164 231 A CA 1.171 53.234 52.037 0.043 0.000 0.643 231 A CB -0.357 18.700 19.000 0.095 0.000 0.806 231 A HN 0.098 nan 8.150 nan 0.000 0.451 232 R N -1.103 119.400 120.500 0.005 0.000 2.334 232 R HA 0.242 4.581 4.340 -0.000 0.000 0.220 232 R C 0.990 177.332 176.300 0.070 0.000 0.917 232 R CA 0.667 56.802 56.100 0.058 0.000 1.073 232 R CB -0.577 29.734 30.300 0.019 0.000 1.056 232 R HN 0.858 nan 8.270 nan 0.000 0.506 233 G N 1.255 110.097 108.800 0.071 0.000 2.142 233 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.225 233 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.225 233 G C -0.437 174.457 174.900 -0.010 0.000 1.015 233 G CA -0.285 44.826 45.100 0.019 0.000 0.716 233 G HN 0.306 nan 8.290 nan 0.000 0.508 234 Y N 0.623 120.884 120.300 -0.064 0.000 2.301 234 Y HA 0.461 5.011 4.550 -0.001 0.000 0.328 234 Y C 1.324 177.180 175.900 -0.073 0.000 1.242 234 Y CA -0.016 58.041 58.100 -0.072 0.000 1.323 234 Y CB 0.743 39.146 38.460 -0.096 0.000 1.266 234 Y HN 0.325 nan 8.280 nan 0.000 0.527 235 Q N 3.180 123.020 119.800 0.067 0.000 2.322 235 Q HA 0.405 4.744 4.340 -0.000 0.000 0.256 235 Q C -1.434 174.566 176.000 0.001 0.000 0.960 235 Q CA -0.525 55.287 55.803 0.016 0.000 0.934 235 Q CB 0.961 29.693 28.738 -0.009 0.000 1.200 235 Q HN 0.435 nan 8.270 nan 0.000 0.435 236 L N 3.268 124.467 121.223 -0.039 0.000 2.295 236 L HA 0.534 4.874 4.340 -0.000 0.000 0.285 236 L C -0.350 176.459 176.870 -0.101 0.000 1.035 236 L CA -0.655 54.118 54.840 -0.112 0.000 0.806 236 L CB 1.694 43.662 42.059 -0.152 0.000 1.214 236 L HN 0.473 nan 8.230 nan 0.000 0.426 237 V N -0.064 119.764 119.914 -0.145 0.000 2.876 237 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 237 V C -0.026 175.966 176.094 -0.170 0.000 1.085 237 V CA -0.063 62.191 62.300 -0.077 0.000 0.945 237 V CB 2.111 33.950 31.823 0.027 0.000 1.017 237 V HN 0.748 nan 8.190 nan 0.000 0.428 238 S N 0.169 115.862 115.700 -0.011 0.000 3.082 238 S HA 0.460 4.930 4.470 -0.000 0.000 0.253 238 S C -0.459 174.296 174.600 0.259 0.000 0.961 238 S CA 0.204 58.403 58.200 -0.002 0.000 1.129 238 S CB -0.500 62.652 63.200 -0.080 0.000 1.083 238 S HN 1.511 nan 8.310 nan 0.000 0.605 239 D N -0.757 119.868 120.400 0.375 0.000 2.710 239 D HA 0.575 5.215 4.640 -0.000 0.000 0.276 239 D C 0.922 177.279 176.300 0.095 0.000 1.267 239 D CA -0.194 53.935 54.000 0.214 0.000 0.772 239 D CB 0.890 41.748 40.800 0.096 0.000 1.299 239 D HN 0.046 nan 8.370 nan 0.000 0.421 240 A N 0.658 123.436 122.820 -0.070 0.000 1.892 240 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 240 A C 2.161 179.717 177.584 -0.047 0.000 1.188 240 A CA 3.212 55.174 52.037 -0.126 0.000 0.631 240 A CB -1.289 17.632 19.000 -0.132 0.000 0.822 240 A HN 0.915 nan 8.150 nan 0.000 0.447 241 A N 0.195 123.005 122.820 -0.016 0.000 1.877 241 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 241 A C 2.563 180.152 177.584 0.009 0.000 1.186 241 A CA 2.595 54.628 52.037 -0.006 0.000 0.620 241 A CB -1.076 17.923 19.000 -0.001 0.000 0.822 241 A HN 1.053 nan 8.150 nan 0.000 0.443 242 S N -0.195 115.523 115.700 0.031 0.000 2.383 242 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 242 S C 1.895 176.524 174.600 0.049 0.000 1.026 242 S CA 1.348 59.570 58.200 0.037 0.000 0.981 242 S CB -0.739 62.486 63.200 0.042 0.000 0.818 242 S HN 0.571 nan 8.310 nan 0.000 0.472 243 L N 2.571 123.846 121.223 0.086 0.000 1.989 243 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 243 L C 1.842 178.725 176.870 0.022 0.000 1.071 243 L CA 2.158 57.053 54.840 0.092 0.000 0.749 243 L CB -1.440 40.684 42.059 0.107 0.000 0.890 243 L HN 0.264 nan 8.230 nan 0.000 0.431 244 N N -1.240 117.456 118.700 -0.006 0.000 2.519 244 N HA -0.122 4.617 4.740 -0.000 0.000 0.186 244 N C 1.572 177.073 175.510 -0.015 0.000 1.062 244 N CA 0.935 53.972 53.050 -0.022 0.000 0.910 244 N CB -0.012 38.453 38.487 -0.038 0.000 0.958 244 N HN 0.336 nan 8.380 nan 0.000 0.445 245 S N -0.514 115.183 115.700 -0.005 0.000 2.527 245 S HA 0.098 4.568 4.470 -0.000 0.000 0.222 245 S C 0.343 174.939 174.600 -0.007 0.000 0.985 245 S CA -0.068 58.129 58.200 -0.005 0.000 0.921 245 S CB 0.323 63.523 63.200 -0.001 0.000 0.772 245 S HN 0.006 nan 8.310 nan 0.000 0.529 246 V N 2.242 122.152 119.914 -0.007 0.000 2.572 246 V HA 0.086 4.205 4.120 -0.000 0.000 0.291 246 V C 1.199 177.280 176.094 -0.022 0.000 1.039 246 V CA 0.612 62.904 62.300 -0.013 0.000 1.055 246 V CB 1.287 33.105 31.823 -0.008 0.000 0.969 246 V HN 0.296 nan 8.190 nan 0.000 0.482 247 T N 2.795 117.335 114.554 -0.023 0.000 3.034 247 T HA 0.165 4.515 4.350 -0.000 0.000 0.248 247 T C 0.463 175.144 174.700 -0.032 0.000 1.040 247 T CA 0.404 62.489 62.100 -0.025 0.000 1.107 247 T CB 0.208 69.065 68.868 -0.019 0.000 0.932 247 T HN 0.603 nan 8.240 nan 0.000 0.474 248 E N -0.163 120.016 120.200 -0.034 0.000 2.412 248 E HA 0.722 5.072 4.350 -0.000 0.000 0.279 248 E C -1.860 174.712 176.600 -0.046 0.000 0.984 248 E CA -0.733 55.643 56.400 -0.041 0.000 0.788 248 E CB 2.336 32.016 29.700 -0.034 0.000 1.277 248 E HN 0.138 nan 8.360 nan 0.000 0.455 249 A N 2.452 125.239 122.820 -0.056 0.000 2.437 249 A HA 0.737 5.057 4.320 -0.000 0.000 0.293 249 A C -0.849 176.698 177.584 -0.063 0.000 1.038 249 A CA -0.580 51.420 52.037 -0.062 0.000 0.708 249 A CB 0.628 19.589 19.000 -0.065 0.000 1.251 249 A HN 0.683 nan 8.150 nan 0.000 0.409 250 N N 0.703 119.361 118.700 -0.069 0.000 3.526 250 N HA 0.250 4.990 4.740 -0.000 0.000 0.328 250 N C 0.267 175.727 175.510 -0.083 0.000 1.601 250 N CA -0.569 52.445 53.050 -0.060 0.000 0.834 250 N CB 0.225 38.687 38.487 -0.042 0.000 1.983 250 N HN 0.174 nan 8.380 nan 0.000 0.579 251 Q N -0.500 119.262 119.800 -0.065 0.000 2.230 251 Q HA 0.021 4.361 4.340 -0.000 0.000 0.202 251 Q C 1.249 177.192 176.000 -0.094 0.000 0.963 251 Q CA 1.568 57.325 55.803 -0.076 0.000 0.866 251 Q CB -0.252 28.462 28.738 -0.041 0.000 0.931 251 Q HN 0.621 nan 8.270 nan 0.000 0.452 252 Q N 0.559 120.314 119.800 -0.075 0.000 2.096 252 Q HA -0.026 4.314 4.340 -0.000 0.000 0.197 252 Q C 0.093 176.034 176.000 -0.098 0.000 0.964 252 Q CA 1.075 56.836 55.803 -0.069 0.000 0.838 252 Q CB 0.355 29.068 28.738 -0.042 0.000 0.906 252 Q HN 0.082 nan 8.270 nan 0.000 0.444 253 K N 0.982 121.319 120.400 -0.104 0.000 2.679 253 K HA 0.293 4.613 4.320 -0.000 0.000 0.188 253 K C -2.657 173.857 176.600 -0.144 0.000 1.055 253 K CA -1.561 54.659 56.287 -0.113 0.000 1.006 253 K CB 1.519 33.979 32.500 -0.066 0.000 1.317 253 K HN 0.015 nan 8.250 nan 0.000 0.584 254 P HA 0.005 nan 4.420 nan 0.000 0.275 254 P C -0.661 176.550 177.300 -0.148 0.000 1.227 254 P CA -0.631 62.305 63.100 -0.273 0.000 0.781 254 P CB 0.898 32.246 31.700 -0.587 0.000 0.906 255 L N 4.620 125.814 121.223 -0.049 0.000 2.312 255 L HA 0.494 4.833 4.340 -0.000 0.000 0.281 255 L C -0.861 176.056 176.870 0.078 0.000 1.070 255 L CA -0.498 54.350 54.840 0.013 0.000 0.805 255 L CB 0.459 42.512 42.059 -0.011 0.000 1.174 255 L HN 0.227 nan 8.230 nan 0.000 0.434 256 L N 5.063 126.316 121.223 0.050 0.000 2.406 256 L HA 0.779 5.119 4.340 -0.000 0.000 0.270 256 L C -0.326 176.403 176.870 -0.237 0.000 0.982 256 L CA 0.033 54.836 54.840 -0.061 0.000 0.843 256 L CB 1.507 43.522 42.059 -0.073 0.000 1.225 256 L HN 0.691 nan 8.230 nan 0.000 0.412 257 G N 5.808 114.411 108.800 -0.329 0.000 2.384 257 G HA2 0.581 4.540 3.960 -0.000 0.000 0.316 257 G HA3 0.581 4.540 3.960 -0.000 0.000 0.316 257 G C -1.121 173.159 174.900 -1.033 0.000 1.160 257 G CA -0.422 44.228 45.100 -0.751 0.000 0.936 257 G HN 0.525 nan 8.290 nan 0.000 0.455 258 L N 3.193 123.800 121.223 -1.027 0.000 2.356 258 L HA 0.329 4.669 4.340 -0.000 0.000 0.264 258 L C -0.075 176.451 176.870 -0.573 0.000 1.029 258 L CA -0.673 53.767 54.840 -0.666 0.000 0.897 258 L CB 0.919 42.659 42.059 -0.532 0.000 1.256 258 L HN 0.523 nan 8.230 nan 0.000 0.444 259 F N 1.487 121.401 119.950 -0.061 0.000 2.765 259 F HA 0.467 4.994 4.527 -0.000 0.000 0.302 259 F C 1.116 176.900 175.800 -0.027 0.000 1.111 259 F CA -0.294 57.680 58.000 -0.042 0.000 1.359 259 F CB 0.257 39.234 39.000 -0.038 0.000 1.097 259 F HN 0.451 nan 8.300 nan 0.000 0.577 260 A N -0.849 122.017 122.820 0.077 0.000 2.567 260 A HA 0.430 4.750 4.320 -0.000 0.000 0.291 260 A C -0.151 177.454 177.584 0.034 0.000 1.048 260 A CA -0.631 51.443 52.037 0.062 0.000 0.661 260 A CB 0.052 19.101 19.000 0.081 0.000 1.288 260 A HN -0.071 nan 8.150 nan 0.000 0.424 261 D N -0.032 120.391 120.400 0.039 0.000 2.097 261 D HA 0.208 4.848 4.640 -0.000 0.000 0.197 261 D C 1.443 177.781 176.300 0.063 0.000 0.984 261 D CA 2.619 56.646 54.000 0.044 0.000 0.826 261 D CB 0.078 40.902 40.800 0.040 0.000 0.973 261 D HN 0.751 nan 8.370 nan 0.000 0.460 262 G N -1.020 107.818 108.800 0.063 0.000 3.310 262 G HA2 0.252 4.211 3.960 -0.000 0.000 0.176 262 G HA3 0.252 4.211 3.960 -0.000 0.000 0.176 262 G C -0.447 174.497 174.900 0.073 0.000 1.307 262 G CA -0.610 44.537 45.100 0.078 0.000 0.935 262 G HN 0.107 nan 8.290 nan 0.000 0.628 263 N N 0.165 118.908 118.700 0.071 0.000 2.479 263 N HA 0.297 5.037 4.740 -0.000 0.000 0.257 263 N C 0.187 175.732 175.510 0.059 0.000 1.232 263 N CA 0.050 53.139 53.050 0.065 0.000 0.920 263 N CB 0.859 39.384 38.487 0.063 0.000 1.105 263 N HN 0.246 nan 8.380 nan 0.000 0.444 264 M N 2.421 122.057 119.600 0.059 0.000 2.248 264 M HA 0.144 4.624 4.480 -0.000 0.000 0.337 264 M C -1.826 174.494 176.300 0.033 0.000 1.121 264 M CA -1.333 53.999 55.300 0.055 0.000 1.155 264 M CB 0.377 33.012 32.600 0.058 0.000 1.514 264 M HN 0.380 nan 8.290 nan 0.000 0.452 265 P HA 0.059 nan 4.420 nan 0.000 0.267 265 P C -0.729 176.577 177.300 0.010 0.000 1.200 265 P CA -0.244 62.869 63.100 0.022 0.000 0.772 265 P CB 0.406 32.121 31.700 0.025 0.000 0.855 266 V N 3.808 123.731 119.914 0.015 0.000 2.732 266 V HA 0.095 4.214 4.120 -0.000 0.000 0.297 266 V C 2.260 178.365 176.094 0.017 0.000 1.060 266 V CA -0.090 62.211 62.300 0.002 0.000 1.038 266 V CB 0.801 32.633 31.823 0.015 0.000 1.003 266 V HN 0.629 nan 8.190 nan 0.000 0.481 267 R N 2.237 122.719 120.500 -0.030 0.000 2.090 267 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 267 R C -0.349 176.106 176.300 0.257 0.000 1.110 267 R CA 1.040 57.136 56.100 -0.007 0.000 0.973 267 R CB 0.200 30.364 30.300 -0.225 0.000 0.869 267 R HN 0.601 nan 8.270 nan 0.000 0.440 268 W N -0.089 121.204 121.300 -0.012 0.000 2.761 268 W HA 0.413 5.072 4.660 -0.001 0.000 0.340 268 W C -0.914 175.594 176.519 -0.018 0.000 1.072 268 W CA -1.116 56.221 57.345 -0.013 0.000 1.215 268 W CB 0.849 30.292 29.460 -0.027 0.000 1.420 268 W HN -0.169 nan 8.180 nan 0.000 0.519 269 L N 1.761 123.098 121.223 0.190 0.000 2.334 269 L HA 0.935 5.275 4.340 -0.000 0.000 0.273 269 L C 0.415 177.312 176.870 0.045 0.000 1.013 269 L CA -0.359 54.534 54.840 0.089 0.000 0.816 269 L CB 1.622 43.713 42.059 0.054 0.000 1.278 269 L HN 0.505 nan 8.230 nan 0.000 0.431 270 G N 2.151 110.971 108.800 0.033 0.000 2.547 270 G HA2 0.610 4.570 3.960 -0.000 0.000 0.291 270 G HA3 0.610 4.570 3.960 -0.000 0.000 0.291 270 G C -3.216 171.690 174.900 0.009 0.000 1.471 270 G CA -0.733 44.374 45.100 0.012 0.000 0.798 270 G HN 0.355 nan 8.290 nan 0.000 0.504 271 P HA 0.343 nan 4.420 nan 0.000 0.276 271 P C -0.368 176.927 177.300 -0.008 0.000 1.252 271 P CA -0.489 62.612 63.100 0.002 0.000 0.802 271 P CB 0.739 32.443 31.700 0.008 0.000 1.035 272 K N 0.526 120.914 120.400 -0.019 0.000 2.295 272 K HA 0.437 4.757 4.320 -0.000 0.000 0.270 272 K C 0.448 177.028 176.600 -0.033 0.000 1.011 272 K CA -0.364 55.893 56.287 -0.050 0.000 0.953 272 K CB 0.524 32.996 32.500 -0.047 0.000 0.956 272 K HN 0.553 nan 8.250 nan 0.000 0.477 273 A N 1.979 124.760 122.820 -0.065 0.000 2.475 273 A HA 0.132 4.452 4.320 -0.000 0.000 0.239 273 A C 0.343 177.941 177.584 0.024 0.000 1.087 273 A CA 0.537 52.582 52.037 0.012 0.000 0.779 273 A CB 0.463 19.492 19.000 0.049 0.000 1.036 273 A HN 0.654 nan 8.150 nan 0.000 0.506 274 T N -1.497 113.094 114.554 0.062 0.000 2.821 274 T HA 0.421 4.771 4.350 -0.000 0.000 0.306 274 T C -1.434 173.329 174.700 0.106 0.000 1.313 274 T CA -0.309 61.838 62.100 0.079 0.000 1.012 274 T CB 0.717 69.623 68.868 0.063 0.000 1.298 274 T HN 0.595 nan 8.240 nan 0.000 0.502 275 Y N 3.463 123.759 120.300 -0.007 0.000 2.650 275 Y HA 0.142 4.692 4.550 -0.000 0.000 0.331 275 Y C 1.120 177.014 175.900 -0.011 0.000 1.165 275 Y CA 0.688 58.745 58.100 -0.072 0.000 1.473 275 Y CB -0.353 38.027 38.460 -0.134 0.000 1.224 275 Y HN 0.839 nan 8.280 nan 0.000 0.533 276 H N 2.215 120.972 119.070 -0.522 0.000 2.861 276 H HA -0.193 4.362 4.556 -0.000 0.000 0.289 276 H C 1.566 176.805 175.328 -0.147 0.000 1.176 276 H CA 0.586 56.395 56.048 -0.398 0.000 1.146 276 H CB -1.526 27.949 29.762 -0.479 0.000 1.330 276 H HN 0.914 nan 8.280 nan 0.000 0.379 277 G N 1.109 109.926 108.800 0.028 0.000 2.475 277 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 277 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 277 G C 1.593 176.516 174.900 0.038 0.000 1.125 277 G CA 0.964 46.091 45.100 0.045 0.000 0.755 277 G HN 0.673 nan 8.290 nan 0.000 0.565 278 N N 0.818 119.538 118.700 0.032 0.000 2.398 278 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 278 N C 1.726 177.235 175.510 -0.001 0.000 1.122 278 N CA 0.914 53.977 53.050 0.021 0.000 0.866 278 N CB -0.052 38.450 38.487 0.025 0.000 0.970 278 N HN 0.583 nan 8.380 nan 0.000 0.462 279 I N -3.143 117.420 120.570 -0.010 0.000 4.197 279 I HA 0.237 4.407 4.170 -0.000 0.000 0.307 279 I C 0.149 176.259 176.117 -0.011 0.000 1.236 279 I CA 0.117 61.397 61.300 -0.034 0.000 1.321 279 I CB -0.079 37.864 38.000 -0.095 0.000 1.309 279 I HN -0.259 nan 8.210 nan 0.000 0.450 280 D N 2.152 122.559 120.400 0.011 0.000 2.349 280 D HA 0.185 4.824 4.640 -0.000 0.000 0.215 280 D C 0.154 176.471 176.300 0.027 0.000 1.016 280 D CA 0.745 54.761 54.000 0.027 0.000 0.870 280 D CB 0.531 41.364 40.800 0.054 0.000 0.917 280 D HN 0.422 nan 8.370 nan 0.000 0.524 281 K N 0.458 120.872 120.400 0.024 0.000 2.508 281 K HA 0.375 4.695 4.320 -0.000 0.000 0.260 281 K C -2.578 174.035 176.600 0.020 0.000 0.949 281 K CA -1.591 54.710 56.287 0.024 0.000 0.834 281 K CB 2.788 35.306 32.500 0.030 0.000 1.365 281 K HN -0.190 nan 8.250 nan 0.000 0.437 282 P HA 0.107 nan 4.420 nan 0.000 0.273 282 P C -0.924 176.390 177.300 0.023 0.000 1.250 282 P CA -0.508 62.602 63.100 0.017 0.000 0.793 282 P CB 0.472 32.179 31.700 0.013 0.000 1.011 283 A N 1.004 123.839 122.820 0.025 0.000 2.445 283 A HA 0.338 4.658 4.320 -0.000 0.000 0.242 283 A C 0.170 177.777 177.584 0.040 0.000 1.075 283 A CA -0.359 51.700 52.037 0.037 0.000 0.777 283 A CB -0.189 18.834 19.000 0.038 0.000 1.013 283 A HN 0.349 nan 8.150 nan 0.000 0.493 284 V N 1.777 121.723 119.914 0.054 0.000 2.644 284 V HA 0.473 4.592 4.120 -0.000 0.000 0.295 284 V C 0.470 176.614 176.094 0.083 0.000 1.053 284 V CA -0.190 62.140 62.300 0.050 0.000 0.987 284 V CB 1.675 33.523 31.823 0.041 0.000 1.006 284 V HN 0.918 nan 8.190 nan 0.000 0.472 285 T N 3.124 117.710 114.554 0.053 0.000 2.815 285 T HA 0.317 4.667 4.350 -0.000 0.000 0.289 285 T C -0.122 174.571 174.700 -0.011 0.000 1.000 285 T CA -0.307 61.834 62.100 0.069 0.000 0.958 285 T CB 0.706 69.580 68.868 0.009 0.000 0.944 285 T HN 0.777 nan 8.240 nan 0.000 0.442 286 c N 2.398 120.969 118.600 -0.048 0.000 2.700 286 c HA 0.667 5.236 4.570 -0.000 0.000 0.397 286 c C 1.252 175.144 174.090 -0.329 0.000 1.301 286 c CA -0.437 55.761 56.329 -0.218 0.000 2.219 286 c CB 0.219 42.489 42.510 -0.400 0.000 2.699 286 c HN 0.858 nan 8.230 nan 0.000 0.669 287 T N 1.509 115.890 114.554 -0.287 0.000 2.912 287 T HA 0.485 4.835 4.350 -0.000 0.000 0.299 287 T C -2.856 171.725 174.700 -0.199 0.000 1.052 287 T CA -1.074 60.871 62.100 -0.259 0.000 0.996 287 T CB 1.405 70.206 68.868 -0.112 0.000 1.070 287 T HN 0.395 nan 8.240 nan 0.000 0.465 288 P HA 0.093 nan 4.420 nan 0.000 0.265 288 P C -0.760 176.601 177.300 0.102 0.000 1.187 288 P CA -0.110 63.047 63.100 0.096 0.000 0.766 288 P CB 0.288 32.039 31.700 0.085 0.000 0.820 289 N N 4.345 123.142 118.700 0.163 0.000 2.411 289 N HA 0.119 4.859 4.740 -0.000 0.000 0.259 289 N C -1.767 173.784 175.510 0.069 0.000 1.103 289 N CA -2.233 50.878 53.050 0.101 0.000 0.954 289 N CB 0.233 38.785 38.487 0.107 0.000 1.085 289 N HN 0.152 nan 8.380 nan 0.000 0.485 290 P HA -0.086 nan 4.420 nan 0.000 0.220 290 P C 0.435 177.753 177.300 0.030 0.000 1.148 290 P CA 1.164 64.284 63.100 0.033 0.000 0.803 290 P CB 0.274 31.988 31.700 0.023 0.000 0.782 291 Q N -0.530 119.289 119.800 0.032 0.000 2.415 291 Q HA 0.007 4.346 4.340 -0.000 0.000 0.206 291 Q C 1.956 177.971 176.000 0.026 0.000 0.946 291 Q CA 0.188 56.007 55.803 0.027 0.000 0.951 291 Q CB -0.119 28.636 28.738 0.027 0.000 1.026 291 Q HN 0.452 nan 8.270 nan 0.000 0.510 292 R N 0.185 120.703 120.500 0.030 0.000 2.066 292 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 292 R C 0.408 176.711 176.300 0.005 0.000 1.131 292 R CA 0.718 56.831 56.100 0.022 0.000 0.955 292 R CB -0.088 30.233 30.300 0.036 0.000 0.851 292 R HN -0.029 nan 8.270 nan 0.000 0.432 293 N N -1.138 117.566 118.700 0.006 0.000 5.255 293 N HA -0.145 4.595 4.740 -0.000 0.000 0.377 293 N C -1.070 174.430 175.510 -0.017 0.000 1.714 293 N CA 0.760 53.807 53.050 -0.005 0.000 2.565 293 N CB -0.740 37.742 38.487 -0.008 0.000 0.532 293 N HN 0.413 nan 8.380 nan 0.000 0.648 294 D N -0.286 120.104 120.400 -0.018 0.000 2.388 294 D HA 0.065 4.704 4.640 -0.000 0.000 0.208 294 D C 1.432 177.710 176.300 -0.036 0.000 1.035 294 D CA 1.104 55.089 54.000 -0.025 0.000 0.875 294 D CB 0.332 41.124 40.800 -0.014 0.000 0.984 294 D HN 0.500 nan 8.370 nan 0.000 0.508 295 S N -0.488 115.195 115.700 -0.028 0.000 2.501 295 S HA 0.081 4.551 4.470 -0.000 0.000 0.220 295 S C 0.768 175.340 174.600 -0.047 0.000 0.997 295 S CA -0.196 57.989 58.200 -0.025 0.000 0.919 295 S CB 0.476 63.675 63.200 -0.002 0.000 0.778 295 S HN -0.119 nan 8.310 nan 0.000 0.523 296 V N 5.047 124.922 119.914 -0.066 0.000 2.347 296 V HA 0.437 4.557 4.120 -0.000 0.000 0.280 296 V C -2.313 173.665 176.094 -0.192 0.000 1.021 296 V CA -2.207 60.025 62.300 -0.114 0.000 0.847 296 V CB 1.314 33.107 31.823 -0.051 0.000 0.990 296 V HN 0.287 nan 8.190 nan 0.000 0.444 297 P HA 0.156 nan 4.420 nan 0.000 0.271 297 P C 0.076 177.222 177.300 -0.256 0.000 1.216 297 P CA 0.058 62.945 63.100 -0.354 0.000 0.776 297 P CB 0.662 32.007 31.700 -0.593 0.000 0.881 298 T N 0.068 114.516 114.554 -0.177 0.000 2.816 298 T HA 0.109 4.459 4.350 -0.000 0.000 0.282 298 T C 1.283 175.904 174.700 -0.133 0.000 0.993 298 T CA -0.729 61.293 62.100 -0.130 0.000 0.994 298 T CB 0.388 69.197 68.868 -0.098 0.000 1.025 298 T HN 0.169 nan 8.240 nan 0.000 0.529 299 L N 1.385 122.541 121.223 -0.111 0.000 2.042 299 L HA 0.080 4.420 4.340 -0.000 0.000 0.210 299 L C 2.745 179.556 176.870 -0.099 0.000 1.076 299 L CA 2.347 57.127 54.840 -0.100 0.000 0.749 299 L CB -1.527 40.474 42.059 -0.097 0.000 0.893 299 L HN 0.935 nan 8.230 nan 0.000 0.432 300 A N -1.449 121.312 122.820 -0.098 0.000 1.972 300 A HA -0.244 4.075 4.320 -0.000 0.000 0.219 300 A C 2.216 179.746 177.584 -0.089 0.000 1.169 300 A CA 1.761 53.745 52.037 -0.088 0.000 0.635 300 A CB -0.475 18.478 19.000 -0.077 0.000 0.810 300 A HN 0.630 nan 8.150 nan 0.000 0.446 301 Q N -1.016 118.723 119.800 -0.102 0.000 2.020 301 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 301 Q C 2.253 178.182 176.000 -0.119 0.000 0.974 301 Q CA 1.654 57.391 55.803 -0.111 0.000 0.829 301 Q CB -0.236 28.424 28.738 -0.130 0.000 0.894 301 Q HN 0.697 nan 8.270 nan 0.000 0.433 302 M N -0.329 119.191 119.600 -0.133 0.000 2.080 302 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 302 M C 2.198 178.446 176.300 -0.087 0.000 1.068 302 M CA 1.546 56.784 55.300 -0.103 0.000 1.109 302 M CB -0.521 32.032 32.600 -0.079 0.000 1.342 302 M HN 0.217 nan 8.290 nan 0.000 0.405 303 T N 0.043 114.542 114.554 -0.091 0.000 2.720 303 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 303 T C 1.548 176.173 174.700 -0.124 0.000 1.037 303 T CA 1.587 63.627 62.100 -0.099 0.000 1.144 303 T CB -0.430 68.385 68.868 -0.089 0.000 0.864 303 T HN 0.427 nan 8.240 nan 0.000 0.444 304 D N 0.403 120.738 120.400 -0.110 0.000 2.097 304 D HA -0.093 4.546 4.640 -0.000 0.000 0.195 304 D C 2.263 178.485 176.300 -0.130 0.000 0.989 304 D CA 1.151 55.085 54.000 -0.110 0.000 0.827 304 D CB 0.017 40.769 40.800 -0.080 0.000 0.966 304 D HN 0.162 nan 8.370 nan 0.000 0.456 305 K N 0.804 121.136 120.400 -0.114 0.000 2.057 305 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 305 K C 1.911 178.424 176.600 -0.146 0.000 1.050 305 K CA 1.339 57.562 56.287 -0.108 0.000 0.935 305 K CB -0.471 31.984 32.500 -0.076 0.000 0.715 305 K HN 0.057 nan 8.250 nan 0.000 0.439 306 A N 0.736 123.464 122.820 -0.154 0.000 1.883 306 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 306 A C 2.236 179.607 177.584 -0.356 0.000 1.186 306 A CA 1.880 53.793 52.037 -0.206 0.000 0.624 306 A CB -0.780 18.123 19.000 -0.161 0.000 0.822 306 A HN 0.341 nan 8.150 nan 0.000 0.444 307 I N -0.608 119.722 120.570 -0.401 0.000 2.208 307 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 307 I C 2.588 178.360 176.117 -0.575 0.000 1.097 307 I CA 1.754 62.662 61.300 -0.653 0.000 1.363 307 I CB -0.325 37.305 38.000 -0.616 0.000 1.051 307 I HN 0.562 nan 8.210 nan 0.000 0.413 308 E N 1.396 121.391 120.200 -0.341 0.000 2.012 308 E HA -0.249 4.100 4.350 -0.000 0.000 0.197 308 E C 2.381 178.852 176.600 -0.214 0.000 1.007 308 E CA 1.611 57.881 56.400 -0.216 0.000 0.816 308 E CB -0.114 29.506 29.700 -0.134 0.000 0.762 308 E HN 0.433 nan 8.360 nan 0.000 0.451 309 L N 0.281 121.376 121.223 -0.213 0.000 2.012 309 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 309 L C 2.671 179.408 176.870 -0.222 0.000 1.073 309 L CA 0.621 55.355 54.840 -0.177 0.000 0.748 309 L CB -0.367 41.607 42.059 -0.141 0.000 0.891 309 L HN 0.256 nan 8.230 nan 0.000 0.431 310 L N -0.201 120.797 121.223 -0.376 0.000 2.156 310 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 310 L C 2.817 179.427 176.870 -0.432 0.000 1.095 310 L CA 1.825 56.377 54.840 -0.479 0.000 0.770 310 L CB -0.916 40.650 42.059 -0.823 0.000 0.914 310 L HN 0.346 nan 8.230 nan 0.000 0.439 311 S N -1.620 113.816 115.700 -0.440 0.000 2.507 311 S HA -0.114 4.355 4.470 -0.000 0.000 0.235 311 S C 1.795 176.415 174.600 0.032 0.000 0.988 311 S CA 0.344 58.480 58.200 -0.106 0.000 0.944 311 S CB -0.271 62.897 63.200 -0.053 0.000 0.762 311 S HN 0.321 nan 8.310 nan 0.000 0.526 312 K N 2.047 122.430 120.400 -0.028 0.000 2.148 312 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 312 K C 0.812 177.435 176.600 0.038 0.000 1.050 312 K CA 0.223 56.514 56.287 0.007 0.000 0.942 312 K CB -0.992 31.496 32.500 -0.019 0.000 0.724 312 K HN 0.466 nan 8.250 nan 0.000 0.446 313 N N 2.773 121.500 118.700 0.046 0.000 2.411 313 N HA -0.093 4.646 4.740 -0.000 0.000 0.265 313 N C 0.662 176.235 175.510 0.105 0.000 1.266 313 N CA 0.401 53.497 53.050 0.076 0.000 0.889 313 N CB 0.766 39.310 38.487 0.094 0.000 1.069 313 N HN 0.187 nan 8.380 nan 0.000 0.476 314 E N 3.255 123.501 120.200 0.077 0.000 2.072 314 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 314 E C 0.871 177.518 176.600 0.078 0.000 0.985 314 E CA 0.870 57.314 56.400 0.073 0.000 0.801 314 E CB 0.082 29.812 29.700 0.049 0.000 0.750 314 E HN 0.471 nan 8.360 nan 0.000 0.452 315 K N 0.375 120.820 120.400 0.075 0.000 2.211 315 K HA 0.042 4.361 4.320 -0.000 0.000 0.203 315 K C 1.053 177.703 176.600 0.082 0.000 1.050 315 K CA 0.941 57.269 56.287 0.067 0.000 0.945 315 K CB -0.160 32.374 32.500 0.057 0.000 0.732 315 K HN 0.272 nan 8.250 nan 0.000 0.451 316 G N -0.149 108.731 108.800 0.134 0.000 2.343 316 G HA2 0.195 4.154 3.960 -0.000 0.000 0.465 316 G HA3 0.195 4.154 3.960 -0.000 0.000 0.465 316 G C -1.351 173.711 174.900 0.270 0.000 1.282 316 G CA -0.584 44.606 45.100 0.151 0.000 0.996 316 G HN 0.171 nan 8.290 nan 0.000 0.521 317 F N -2.210 117.787 119.950 0.079 0.000 2.668 317 F HA 0.849 5.376 4.527 -0.000 0.000 0.309 317 F C -1.360 174.515 175.800 0.125 0.000 1.117 317 F CA -1.894 56.155 58.000 0.080 0.000 0.951 317 F CB 1.594 40.607 39.000 0.023 0.000 1.323 317 F HN 0.897 nan 8.300 nan 0.000 0.451 318 F N 3.801 123.899 119.950 0.247 0.000 2.482 318 F HA 0.826 5.353 4.527 -0.000 0.000 0.331 318 F C -1.923 174.030 175.800 0.255 0.000 1.115 318 F CA -1.299 56.784 58.000 0.138 0.000 0.955 318 F CB 1.811 40.859 39.000 0.079 0.000 1.136 318 F HN 0.728 nan 8.300 nan 0.000 0.452 319 L N 6.050 126.794 121.223 -0.798 0.000 2.438 319 L HA 0.476 4.815 4.340 -0.000 0.000 0.270 319 L C -1.532 174.919 176.870 -0.698 0.000 0.972 319 L CA -0.245 54.293 54.840 -0.505 0.000 0.831 319 L CB 1.956 43.990 42.059 -0.042 0.000 1.273 319 L HN 0.768 nan 8.230 nan 0.000 0.405 320 Q N 3.450 122.992 119.800 -0.430 0.000 2.282 320 Q HA 0.755 5.095 4.340 -0.000 0.000 0.260 320 Q C -1.819 174.132 176.000 -0.081 0.000 0.964 320 Q CA -0.785 54.904 55.803 -0.191 0.000 0.880 320 Q CB 2.006 30.800 28.738 0.093 0.000 1.286 320 Q HN 0.651 nan 8.270 nan 0.000 0.445 321 V N 3.874 123.741 119.914 -0.077 0.000 2.443 321 V HA 0.345 4.465 4.120 -0.000 0.000 0.293 321 V C -0.760 175.309 176.094 -0.042 0.000 1.021 321 V CA -0.680 61.587 62.300 -0.056 0.000 0.848 321 V CB 1.608 33.384 31.823 -0.079 0.000 0.998 321 V HN 0.805 nan 8.190 nan 0.000 0.424 322 E N 3.217 123.412 120.200 -0.009 0.000 2.145 322 E HA 0.569 4.918 4.350 -0.000 0.000 0.270 322 E C 0.115 176.702 176.600 -0.021 0.000 0.906 322 E CA -0.582 55.818 56.400 0.000 0.000 0.761 322 E CB 1.814 31.548 29.700 0.056 0.000 1.116 322 E HN 0.838 nan 8.360 nan 0.000 0.408 323 G N 3.194 111.964 108.800 -0.050 0.000 2.663 323 G HA2 0.363 4.323 3.960 -0.000 0.000 0.320 323 G HA3 0.363 4.323 3.960 -0.000 0.000 0.320 323 G C 0.653 175.530 174.900 -0.038 0.000 0.937 323 G CA 0.210 45.270 45.100 -0.066 0.000 1.332 323 G HN 0.594 nan 8.290 nan 0.000 0.461 324 A N 2.263 125.079 122.820 -0.007 0.000 1.898 324 A HA 0.014 4.333 4.320 -0.000 0.000 0.216 324 A C 2.396 180.001 177.584 0.035 0.000 1.181 324 A CA 1.776 53.831 52.037 0.029 0.000 0.620 324 A CB -0.131 18.899 19.000 0.050 0.000 0.819 324 A HN 0.501 nan 8.150 nan 0.000 0.442 325 S N -0.229 115.477 115.700 0.010 0.000 2.603 325 S HA 0.130 4.600 4.470 -0.000 0.000 0.220 325 S C 1.422 176.016 174.600 -0.011 0.000 0.967 325 S CA 0.238 58.447 58.200 0.015 0.000 0.920 325 S CB -0.457 62.748 63.200 0.009 0.000 0.773 325 S HN 0.514 nan 8.310 nan 0.000 0.529 326 I N 1.713 122.261 120.570 -0.037 0.000 2.179 326 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 326 I C 2.394 178.471 176.117 -0.067 0.000 1.088 326 I CA 1.618 62.877 61.300 -0.068 0.000 1.357 326 I CB -0.329 37.618 38.000 -0.089 0.000 1.051 326 I HN 0.265 nan 8.210 nan 0.000 0.409 327 D N 0.912 121.312 120.400 0.001 0.000 2.084 327 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 327 D C 2.162 178.554 176.300 0.153 0.000 0.990 327 D CA 1.600 55.651 54.000 0.086 0.000 0.826 327 D CB 0.086 41.049 40.800 0.273 0.000 0.971 327 D HN 0.133 nan 8.370 nan 0.000 0.453 328 K N -0.489 120.029 120.400 0.197 0.000 2.097 328 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 328 K C 2.275 178.960 176.600 0.141 0.000 1.049 328 K CA 0.996 57.424 56.287 0.234 0.000 0.933 328 K CB 0.023 32.613 32.500 0.150 0.000 0.717 328 K HN 0.241 nan 8.250 nan 0.000 0.442 329 Q N 0.545 120.369 119.800 0.041 0.000 2.245 329 Q HA -0.095 4.244 4.340 -0.000 0.000 0.201 329 Q C 1.520 177.483 176.000 -0.061 0.000 0.955 329 Q CA 0.931 56.729 55.803 -0.008 0.000 0.870 329 Q CB 0.022 28.750 28.738 -0.016 0.000 0.945 329 Q HN 0.336 nan 8.270 nan 0.000 0.461 330 D N 0.172 120.486 120.400 -0.144 0.000 2.117 330 D HA -0.151 4.488 4.640 -0.000 0.000 0.198 330 D C 1.688 177.884 176.300 -0.173 0.000 0.982 330 D CA 0.833 54.682 54.000 -0.251 0.000 0.828 330 D CB 0.245 40.547 40.800 -0.830 0.000 0.967 330 D HN 0.310 nan 8.370 nan 0.000 0.464 331 H N 0.204 119.273 119.070 -0.002 0.000 2.352 331 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 331 H C 1.788 177.126 175.328 0.016 0.000 1.097 331 H CA 1.389 57.526 56.048 0.150 0.000 1.311 331 H CB -0.162 29.708 29.762 0.180 0.000 1.377 331 H HN 0.133 nan 8.280 nan 0.000 0.504 332 A N 0.526 123.391 122.820 0.074 0.000 2.239 332 A HA 0.305 4.625 4.320 -0.000 0.000 0.209 332 A C 1.531 179.000 177.584 -0.192 0.000 1.171 332 A CA 0.898 52.918 52.037 -0.027 0.000 0.768 332 A CB -0.403 18.587 19.000 -0.016 0.000 0.790 332 A HN 0.479 nan 8.150 nan 0.000 0.478 333 A N -0.370 122.198 122.820 -0.420 0.000 2.739 333 A HA -0.178 4.142 4.320 -0.000 0.000 0.296 333 A C 0.150 177.370 177.584 -0.607 0.000 1.488 333 A CA 0.846 52.274 52.037 -1.015 0.000 0.746 333 A CB -2.357 16.273 19.000 -0.618 0.000 1.047 333 A HN 0.617 nan 8.150 nan 0.000 0.477 334 N N -0.355 118.136 118.700 -0.348 0.000 2.626 334 N HA 0.416 5.156 4.740 -0.000 0.000 0.242 334 N C -1.909 173.584 175.510 -0.029 0.000 1.005 334 N CA -1.712 51.258 53.050 -0.133 0.000 0.905 334 N CB 1.355 39.800 38.487 -0.070 0.000 1.128 334 N HN 0.061 nan 8.380 nan 0.000 0.512 335 P HA -0.058 nan 4.420 nan 0.000 0.215 335 P C 1.297 178.615 177.300 0.030 0.000 1.157 335 P CA 0.993 64.155 63.100 0.103 0.000 0.868 335 P CB 0.426 32.197 31.700 0.118 0.000 0.788 336 c N -1.143 117.467 118.600 0.016 0.000 2.446 336 c HA -0.001 4.569 4.570 -0.000 0.000 0.277 336 c C 2.951 177.122 174.090 0.136 0.000 1.275 336 c CA 1.535 57.903 56.329 0.065 0.000 1.727 336 c CB -1.952 40.585 42.510 0.046 0.000 2.010 336 c HN 0.304 nan 8.230 nan 0.000 0.486 337 G N -0.745 108.096 108.800 0.069 0.000 2.421 337 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 337 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 337 G C 1.560 176.451 174.900 -0.015 0.000 1.171 337 G CA 0.936 46.060 45.100 0.040 0.000 0.775 337 G HN 0.662 nan 8.290 nan 0.000 0.543 338 Q N -0.134 119.658 119.800 -0.012 0.000 2.020 338 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 338 Q C 2.625 178.584 176.000 -0.069 0.000 0.982 338 Q CA 1.339 57.121 55.803 -0.034 0.000 0.838 338 Q CB -0.226 28.521 28.738 0.016 0.000 0.899 338 Q HN 0.542 nan 8.270 nan 0.000 0.423 339 I N 0.299 120.845 120.570 -0.040 0.000 2.179 339 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 339 I C 2.365 178.321 176.117 -0.269 0.000 1.088 339 I CA 1.152 62.416 61.300 -0.060 0.000 1.357 339 I CB -0.683 37.324 38.000 0.012 0.000 1.051 339 I HN 0.402 nan 8.210 nan 0.000 0.409 340 G N 0.288 108.838 108.800 -0.416 0.000 2.450 340 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 340 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 340 G C 1.517 176.013 174.900 -0.673 0.000 1.130 340 G CA 0.634 45.092 45.100 -1.071 0.000 0.760 340 G HN 0.295 nan 8.290 nan 0.000 0.557 341 E N 0.212 120.196 120.200 -0.360 0.000 2.371 341 E HA -0.000 4.350 4.350 -0.000 0.000 0.194 341 E C 2.636 179.078 176.600 -0.264 0.000 1.012 341 E CA 0.662 56.904 56.400 -0.263 0.000 0.860 341 E CB -0.335 29.269 29.700 -0.160 0.000 0.811 341 E HN 0.345 nan 8.360 nan 0.000 0.502 342 T N 0.636 115.025 114.554 -0.275 0.000 2.851 342 T HA -0.042 4.308 4.350 -0.000 0.000 0.262 342 T C 2.124 176.578 174.700 -0.411 0.000 1.043 342 T CA 0.726 62.646 62.100 -0.299 0.000 1.140 342 T CB -0.076 68.667 68.868 -0.209 0.000 0.872 342 T HN -0.035 nan 8.240 nan 0.000 0.446 343 V N 1.930 121.620 119.914 -0.372 0.000 2.358 343 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 343 V C 2.433 178.350 176.094 -0.296 0.000 1.047 343 V CA 1.906 64.023 62.300 -0.305 0.000 1.035 343 V CB -0.587 31.035 31.823 -0.334 0.000 0.658 343 V HN 0.460 nan 8.190 nan 0.000 0.452 344 D N -0.054 120.152 120.400 -0.323 0.000 2.106 344 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 344 D C 1.963 178.136 176.300 -0.212 0.000 0.997 344 D CA 1.655 55.509 54.000 -0.243 0.000 0.834 344 D CB -0.195 40.459 40.800 -0.243 0.000 0.956 344 D HN 0.295 nan 8.370 nan 0.000 0.448 345 L N 0.557 121.636 121.223 -0.239 0.000 2.083 345 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 345 L C 1.720 178.441 176.870 -0.248 0.000 1.083 345 L CA 2.192 56.899 54.840 -0.223 0.000 0.752 345 L CB -0.972 40.953 42.059 -0.224 0.000 0.899 345 L HN 0.092 nan 8.230 nan 0.000 0.433 346 D N -0.900 119.297 120.400 -0.338 0.000 2.182 346 D HA -0.250 4.390 4.640 -0.000 0.000 0.201 346 D C 1.982 178.162 176.300 -0.200 0.000 0.986 346 D CA 1.445 55.240 54.000 -0.342 0.000 0.847 346 D CB 0.012 40.486 40.800 -0.544 0.000 0.942 346 D HN 0.559 nan 8.370 nan 0.000 0.467 347 E N -0.557 119.544 120.200 -0.164 0.000 2.106 347 E HA -0.100 4.249 4.350 -0.000 0.000 0.192 347 E C 2.101 178.641 176.600 -0.101 0.000 0.984 347 E CA 0.854 57.191 56.400 -0.105 0.000 0.806 347 E CB -0.109 29.537 29.700 -0.090 0.000 0.750 347 E HN 0.407 nan 8.360 nan 0.000 0.458 348 A N 0.498 123.246 122.820 -0.120 0.000 1.902 348 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 348 A C 2.399 179.925 177.584 -0.097 0.000 1.181 348 A CA 1.080 53.055 52.037 -0.104 0.000 0.623 348 A CB -0.537 18.397 19.000 -0.110 0.000 0.818 348 A HN 0.141 nan 8.150 nan 0.000 0.443 349 V N -0.022 119.820 119.914 -0.120 0.000 2.490 349 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 349 V C 2.591 178.632 176.094 -0.087 0.000 1.061 349 V CA 2.130 64.364 62.300 -0.109 0.000 1.064 349 V CB -0.873 30.863 31.823 -0.145 0.000 0.670 349 V HN 0.623 nan 8.190 nan 0.000 0.461 350 Q N -0.490 119.257 119.800 -0.089 0.000 2.084 350 Q HA -0.182 4.157 4.340 -0.000 0.000 0.202 350 Q C 2.600 178.579 176.000 -0.036 0.000 0.978 350 Q CA 1.349 57.112 55.803 -0.066 0.000 0.844 350 Q CB -0.175 28.529 28.738 -0.058 0.000 0.898 350 Q HN 0.539 nan 8.270 nan 0.000 0.426 351 R N 0.152 120.633 120.500 -0.031 0.000 2.081 351 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 351 R C 2.163 178.486 176.300 0.038 0.000 1.131 351 R CA 1.316 57.413 56.100 -0.004 0.000 0.960 351 R CB -0.786 29.499 30.300 -0.026 0.000 0.856 351 R HN 0.247 nan 8.270 nan 0.000 0.436 352 A N 1.226 124.058 122.820 0.020 0.000 1.933 352 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 352 A C 2.178 179.837 177.584 0.124 0.000 1.175 352 A CA 1.041 53.125 52.037 0.078 0.000 0.628 352 A CB -0.383 18.635 19.000 0.029 0.000 0.814 352 A HN 0.112 nan 8.150 nan 0.000 0.444 353 L N 0.152 121.392 121.223 0.027 0.000 2.109 353 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 353 L C 2.384 179.238 176.870 -0.027 0.000 1.086 353 L CA 1.770 56.579 54.840 -0.052 0.000 0.760 353 L CB -0.784 41.196 42.059 -0.132 0.000 0.910 353 L HN 0.440 nan 8.230 nan 0.000 0.437 354 E N -1.224 118.990 120.200 0.023 0.000 2.047 354 E HA -0.270 4.080 4.350 -0.000 0.000 0.191 354 E C 2.196 178.849 176.600 0.087 0.000 0.987 354 E CA 1.198 57.618 56.400 0.034 0.000 0.799 354 E CB -0.852 28.874 29.700 0.042 0.000 0.752 354 E HN 0.426 nan 8.360 nan 0.000 0.449 355 F N 2.278 122.236 119.950 0.014 0.000 2.046 355 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 355 F C 2.437 178.278 175.800 0.070 0.000 1.123 355 F CA 1.774 59.803 58.000 0.047 0.000 1.199 355 F CB -0.561 38.484 39.000 0.074 0.000 0.972 355 F HN 0.015 nan 8.300 nan 0.000 0.474 356 A N 0.010 122.886 122.820 0.094 0.000 1.917 356 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 356 A C 2.250 179.844 177.584 0.016 0.000 1.182 356 A CA 2.171 54.230 52.037 0.036 0.000 0.633 356 A CB -0.952 18.203 19.000 0.258 0.000 0.819 356 A HN 0.489 nan 8.150 nan 0.000 0.448 357 K N -0.028 120.387 120.400 0.026 0.000 2.032 357 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 357 K C 2.206 178.795 176.600 -0.019 0.000 1.048 357 K CA 2.068 58.376 56.287 0.036 0.000 0.927 357 K CB -0.150 32.322 32.500 -0.047 0.000 0.712 357 K HN 0.650 nan 8.250 nan 0.000 0.441 358 K N 0.042 120.386 120.400 -0.093 0.000 2.116 358 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 358 K C 1.987 178.479 176.600 -0.180 0.000 1.052 358 K CA 1.163 57.383 56.287 -0.111 0.000 0.952 358 K CB -0.016 32.434 32.500 -0.084 0.000 0.729 358 K HN 0.015 nan 8.250 nan 0.000 0.446 359 E N 0.705 120.690 120.200 -0.360 0.000 2.047 359 E HA -0.140 4.209 4.350 -0.000 0.000 0.191 359 E C 1.271 177.753 176.600 -0.197 0.000 0.987 359 E CA 1.892 58.055 56.400 -0.395 0.000 0.799 359 E CB -0.098 29.119 29.700 -0.805 0.000 0.752 359 E HN 0.613 nan 8.360 nan 0.000 0.449 360 G N 0.629 109.341 108.800 -0.147 0.000 2.241 360 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 360 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 360 G C 0.648 175.501 174.900 -0.079 0.000 0.998 360 G CA 0.419 45.473 45.100 -0.077 0.000 0.621 360 G HN 0.321 nan 8.290 nan 0.000 0.519 361 N N 1.045 119.694 118.700 -0.085 0.000 2.416 361 N HA 0.228 4.968 4.740 -0.000 0.000 0.267 361 N C -0.528 174.943 175.510 -0.065 0.000 1.294 361 N CA 0.388 53.399 53.050 -0.064 0.000 0.891 361 N CB 1.116 39.578 38.487 -0.043 0.000 1.238 361 N HN 0.331 nan 8.380 nan 0.000 0.508 362 T N 1.150 115.666 114.554 -0.063 0.000 2.807 362 T HA 0.362 4.712 4.350 -0.000 0.000 0.279 362 T C -0.442 174.242 174.700 -0.027 0.000 0.993 362 T CA -0.479 61.600 62.100 -0.036 0.000 0.970 362 T CB 2.171 71.072 68.868 0.054 0.000 0.950 362 T HN -0.014 nan 8.240 nan 0.000 0.441 363 L N 4.559 125.762 121.223 -0.034 0.000 2.289 363 L HA 0.725 5.064 4.340 -0.000 0.000 0.285 363 L C -1.052 175.830 176.870 0.021 0.000 1.049 363 L CA -0.350 54.481 54.840 -0.015 0.000 0.804 363 L CB 0.980 43.032 42.059 -0.013 0.000 1.195 363 L HN 0.445 nan 8.230 nan 0.000 0.428 364 V N 6.960 126.917 119.914 0.071 0.000 2.444 364 V HA 0.520 4.639 4.120 -0.000 0.000 0.294 364 V C -0.160 175.952 176.094 0.030 0.000 1.022 364 V CA -0.373 61.967 62.300 0.067 0.000 0.850 364 V CB 1.628 33.536 31.823 0.141 0.000 0.992 364 V HN 0.650 nan 8.190 nan 0.000 0.426 365 I N 4.823 125.376 120.570 -0.028 0.000 2.509 365 I HA 0.621 4.791 4.170 -0.000 0.000 0.293 365 I C -0.809 175.238 176.117 -0.116 0.000 1.020 365 I CA -0.901 60.359 61.300 -0.066 0.000 1.088 365 I CB 2.382 40.332 38.000 -0.082 0.000 1.267 365 I HN 0.270 nan 8.210 nan 0.000 0.430 366 V N 4.436 124.270 119.914 -0.133 0.000 2.483 366 V HA 0.707 4.827 4.120 -0.000 0.000 0.297 366 V C -0.171 175.796 176.094 -0.211 0.000 1.027 366 V CA -0.237 61.965 62.300 -0.164 0.000 0.855 366 V CB 1.474 33.215 31.823 -0.137 0.000 0.995 366 V HN 0.910 nan 8.190 nan 0.000 0.424 367 T N 2.690 117.094 114.554 -0.250 0.000 2.630 367 T HA 0.859 5.209 4.350 -0.000 0.000 0.300 367 T C -1.445 173.118 174.700 -0.227 0.000 1.261 367 T CA 0.392 62.324 62.100 -0.280 0.000 1.060 367 T CB 1.820 70.424 68.868 -0.441 0.000 1.670 367 T HN 1.147 nan 8.240 nan 0.000 0.473 368 A N 0.377 123.099 122.820 -0.164 0.000 2.527 368 A HA 0.666 4.986 4.320 -0.000 0.000 0.293 368 A C 0.477 178.060 177.584 -0.002 0.000 1.117 368 A CA 0.182 52.143 52.037 -0.128 0.000 0.723 368 A CB 1.238 20.145 19.000 -0.155 0.000 1.313 368 A HN 0.863 nan 8.150 nan 0.000 0.411 369 D N -0.218 120.157 120.400 -0.042 0.000 2.149 369 D HA 0.062 4.702 4.640 -0.000 0.000 0.201 369 D C 0.527 176.728 176.300 -0.165 0.000 0.972 369 D CA 2.181 56.267 54.000 0.143 0.000 0.835 369 D CB -0.354 40.611 40.800 0.275 0.000 0.966 369 D HN 0.851 nan 8.370 nan 0.000 0.476 370 H N -2.736 116.141 119.070 -0.322 0.000 2.917 370 H HA 0.704 5.260 4.556 -0.001 0.000 0.299 370 H C -1.173 173.954 175.328 -0.335 0.000 1.418 370 H CA -0.783 54.824 56.048 -0.734 0.000 1.138 370 H CB 0.718 30.215 29.762 -0.442 0.000 1.830 370 H HN 0.105 nan 8.280 nan 0.000 0.514 371 A N 0.121 122.949 122.820 0.012 0.000 2.240 371 A HA 0.552 4.872 4.320 -0.000 0.000 0.292 371 A C -0.459 177.241 177.584 0.193 0.000 1.121 371 A CA -0.090 52.019 52.037 0.120 0.000 0.851 371 A CB 0.432 19.543 19.000 0.185 0.000 1.167 371 A HN 0.783 nan 8.150 nan 0.000 0.503 372 H N -2.437 116.687 119.070 0.090 0.000 3.220 372 H HA 0.633 5.188 4.556 -0.001 0.000 0.299 372 H C 0.984 176.352 175.328 0.066 0.000 1.604 372 H CA 0.188 56.287 56.048 0.086 0.000 1.260 372 H CB 1.642 31.417 29.762 0.022 0.000 1.846 372 H HN 0.596 nan 8.280 nan 0.000 0.632 373 A N 0.301 123.418 122.820 0.496 0.000 1.903 373 A HA 0.019 4.339 4.320 -0.000 0.000 0.213 373 A C 0.886 178.463 177.584 -0.011 0.000 1.185 373 A CA 0.949 53.126 52.037 0.234 0.000 0.628 373 A CB -0.816 18.388 19.000 0.341 0.000 0.830 373 A HN 0.607 nan 8.150 nan 0.000 0.446 374 S N 0.096 115.681 115.700 -0.191 0.000 2.561 374 S HA 0.234 4.704 4.470 -0.000 0.000 0.294 374 S C -0.260 174.194 174.600 -0.244 0.000 1.294 374 S CA 0.054 57.942 58.200 -0.520 0.000 1.055 374 S CB 0.273 63.141 63.200 -0.553 0.000 0.819 374 S HN 0.527 nan 8.310 nan 0.000 0.503 375 Q N 1.342 120.989 119.800 -0.256 0.000 2.345 375 Q HA 0.479 4.819 4.340 -0.000 0.000 0.275 375 Q C -1.115 174.831 176.000 -0.091 0.000 1.063 375 Q CA -0.606 55.129 55.803 -0.113 0.000 0.819 375 Q CB 2.193 30.889 28.738 -0.070 0.000 1.356 375 Q HN 0.766 nan 8.270 nan 0.000 0.418 376 I N 2.922 123.468 120.570 -0.040 0.000 2.337 376 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 376 I C 0.099 176.215 176.117 -0.002 0.000 1.046 376 I CA -0.485 60.809 61.300 -0.010 0.000 1.324 376 I CB 0.601 38.606 38.000 0.009 0.000 1.409 376 I HN 0.301 nan 8.210 nan 0.000 0.494 377 V N 3.245 123.161 119.914 0.003 0.000 3.126 377 V HA 0.868 4.988 4.120 -0.000 0.000 0.314 377 V C 0.305 176.407 176.094 0.013 0.000 1.138 377 V CA -1.119 61.186 62.300 0.008 0.000 1.034 377 V CB 1.536 33.364 31.823 0.009 0.000 1.075 377 V HN 0.717 nan 8.190 nan 0.000 0.442 378 A N 1.496 124.322 122.820 0.011 0.000 2.520 378 A HA 0.500 4.820 4.320 -0.000 0.000 0.235 378 A C -1.327 176.262 177.584 0.008 0.000 1.065 378 A CA -0.379 51.663 52.037 0.008 0.000 0.764 378 A CB -0.499 18.504 19.000 0.005 0.000 1.002 378 A HN 0.857 nan 8.150 nan 0.000 0.502 379 P HA -0.123 nan 4.420 nan 0.000 0.218 379 P C 0.459 177.756 177.300 -0.004 0.000 1.148 379 P CA 1.599 64.702 63.100 0.006 0.000 0.822 379 P CB 0.079 31.782 31.700 0.005 0.000 0.784 380 D N -2.489 117.905 120.400 -0.010 0.000 2.358 380 D HA 0.014 4.654 4.640 -0.000 0.000 0.224 380 D C -0.152 176.129 176.300 -0.031 0.000 1.123 380 D CA 0.060 54.045 54.000 -0.025 0.000 0.833 380 D CB -0.998 39.788 40.800 -0.023 0.000 0.946 380 D HN -0.009 nan 8.370 nan 0.000 0.505 381 T N 0.982 115.526 114.554 -0.016 0.000 2.932 381 T HA 0.073 4.423 4.350 -0.000 0.000 0.312 381 T C 0.361 175.045 174.700 -0.027 0.000 1.071 381 T CA 0.105 62.200 62.100 -0.009 0.000 1.128 381 T CB 1.251 70.125 68.868 0.011 0.000 0.984 381 T HN -0.005 nan 8.240 nan 0.000 0.549 382 K N 2.007 122.395 120.400 -0.019 0.000 2.527 382 K HA 0.561 4.881 4.320 -0.000 0.000 0.240 382 K C -0.683 175.982 176.600 0.108 0.000 0.989 382 K CA -0.401 55.868 56.287 -0.030 0.000 0.985 382 K CB 1.406 33.842 32.500 -0.106 0.000 1.221 382 K HN 0.697 nan 8.250 nan 0.000 0.458 383 A N 2.924 125.835 122.820 0.153 0.000 2.337 383 A HA 0.581 4.901 4.320 -0.000 0.000 0.331 383 A C -1.947 175.729 177.584 0.152 0.000 1.137 383 A CA -1.305 50.812 52.037 0.134 0.000 0.807 383 A CB 0.711 19.768 19.000 0.096 0.000 1.250 383 A HN 0.403 nan 8.150 nan 0.000 0.468 384 P HA 0.112 nan 4.420 nan 0.000 0.245 384 P C 0.804 178.254 177.300 0.251 0.000 1.206 384 P CA 0.921 64.184 63.100 0.272 0.000 0.781 384 P CB 0.371 32.171 31.700 0.168 0.000 0.994 385 G N 0.273 109.186 108.800 0.188 0.000 2.695 385 G HA2 0.545 4.504 3.960 -0.000 0.000 0.213 385 G HA3 0.545 4.504 3.960 -0.000 0.000 0.213 385 G C -0.701 174.315 174.900 0.194 0.000 1.406 385 G CA -0.673 44.533 45.100 0.177 0.000 1.049 385 G HN 0.037 nan 8.290 nan 0.000 0.573 386 L N 0.644 121.985 121.223 0.197 0.000 2.325 386 L HA 0.598 4.938 4.340 -0.000 0.000 0.279 386 L C 0.372 177.372 176.870 0.217 0.000 1.054 386 L CA -0.590 54.361 54.840 0.185 0.000 0.804 386 L CB 1.831 43.976 42.059 0.143 0.000 1.200 386 L HN 0.731 nan 8.230 nan 0.000 0.436 387 T N -0.119 114.526 114.554 0.152 0.000 2.864 387 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 387 T C -0.997 173.772 174.700 0.115 0.000 1.166 387 T CA -0.860 61.325 62.100 0.143 0.000 1.007 387 T CB 2.548 71.470 68.868 0.091 0.000 1.219 387 T HN 0.638 nan 8.240 nan 0.000 0.506 388 Q N -0.138 119.730 119.800 0.114 0.000 2.438 388 Q HA 0.611 4.951 4.340 -0.000 0.000 0.272 388 Q C -2.005 174.044 176.000 0.082 0.000 0.994 388 Q CA -0.923 54.934 55.803 0.091 0.000 0.887 388 Q CB 2.160 30.956 28.738 0.097 0.000 1.432 388 Q HN 1.204 nan 8.270 nan 0.000 0.392 389 A N 3.607 126.467 122.820 0.067 0.000 2.292 389 A HA 0.768 5.088 4.320 -0.000 0.000 0.319 389 A C -1.258 176.375 177.584 0.082 0.000 1.206 389 A CA -0.431 51.645 52.037 0.065 0.000 0.835 389 A CB 0.474 19.502 19.000 0.046 0.000 1.164 389 A HN 0.601 nan 8.150 nan 0.000 0.505 390 L N 2.100 123.389 121.223 0.110 0.000 2.342 390 L HA 0.410 4.750 4.340 -0.000 0.000 0.271 390 L C -0.205 176.762 176.870 0.162 0.000 1.008 390 L CA -0.850 54.094 54.840 0.173 0.000 0.818 390 L CB 1.734 43.941 42.059 0.246 0.000 1.296 390 L HN 0.579 nan 8.230 nan 0.000 0.427 391 N N 1.421 120.216 118.700 0.159 0.000 2.406 391 N HA 0.200 4.940 4.740 -0.000 0.000 0.251 391 N C -0.032 175.435 175.510 -0.072 0.000 1.069 391 N CA -0.115 52.960 53.050 0.042 0.000 0.947 391 N CB 1.335 39.830 38.487 0.013 0.000 1.111 391 N HN 0.748 nan 8.380 nan 0.000 0.497 392 T N -1.299 113.182 114.554 -0.122 0.000 2.814 392 T HA 0.187 4.537 4.350 -0.000 0.000 0.284 392 T C 1.327 175.812 174.700 -0.359 0.000 0.998 392 T CA -0.484 61.412 62.100 -0.341 0.000 0.935 392 T CB 1.413 70.207 68.868 -0.123 0.000 1.167 392 T HN 0.347 nan 8.240 nan 0.000 0.545 393 K N -0.115 120.060 120.400 -0.375 0.000 2.209 393 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 393 K C 1.166 177.680 176.600 -0.144 0.000 1.048 393 K CA 1.522 57.665 56.287 -0.240 0.000 0.940 393 K CB -0.314 32.078 32.500 -0.180 0.000 0.729 393 K HN 0.567 nan 8.250 nan 0.000 0.451 394 D N -0.410 119.920 120.400 -0.117 0.000 2.363 394 D HA -0.029 4.611 4.640 -0.000 0.000 0.220 394 D C 0.921 177.181 176.300 -0.067 0.000 0.994 394 D CA 1.099 55.054 54.000 -0.075 0.000 0.890 394 D CB 0.257 41.024 40.800 -0.055 0.000 0.906 394 D HN 0.497 nan 8.370 nan 0.000 0.530 395 G N 0.642 109.393 108.800 -0.082 0.000 2.160 395 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.244 395 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.244 395 G C 0.303 175.177 174.900 -0.044 0.000 1.022 395 G CA 0.313 45.375 45.100 -0.064 0.000 0.741 395 G HN 0.644 nan 8.290 nan 0.000 0.508 396 A N -1.262 121.533 122.820 -0.042 0.000 2.344 396 A HA 1.007 5.327 4.320 -0.000 0.000 0.307 396 A C 0.389 177.968 177.584 -0.007 0.000 1.151 396 A CA -0.045 51.980 52.037 -0.021 0.000 0.842 396 A CB 1.683 20.673 19.000 -0.017 0.000 1.350 396 A HN 1.830 nan 8.150 nan 0.000 0.459 397 V N -1.239 118.679 119.914 0.006 0.000 2.539 397 V HA 0.768 4.888 4.120 -0.000 0.000 0.292 397 V C -0.157 175.958 176.094 0.036 0.000 1.045 397 V CA -0.573 61.742 62.300 0.025 0.000 0.945 397 V CB 1.099 32.937 31.823 0.025 0.000 0.993 397 V HN 0.996 nan 8.190 nan 0.000 0.464 398 M N 4.909 124.547 119.600 0.063 0.000 2.321 398 M HA 0.722 5.201 4.480 -0.000 0.000 0.315 398 M C -1.627 174.717 176.300 0.073 0.000 1.052 398 M CA -0.495 54.847 55.300 0.070 0.000 0.936 398 M CB 1.956 34.620 32.600 0.107 0.000 1.639 398 M HN 0.642 nan 8.290 nan 0.000 0.433 399 V N 6.063 126.009 119.914 0.054 0.000 2.435 399 V HA 0.512 4.631 4.120 -0.000 0.000 0.290 399 V C -0.319 175.802 176.094 0.045 0.000 1.030 399 V CA -0.465 61.866 62.300 0.052 0.000 0.881 399 V CB 1.785 33.631 31.823 0.038 0.000 0.983 399 V HN 0.942 nan 8.190 nan 0.000 0.445 400 M N 3.626 123.262 119.600 0.060 0.000 2.311 400 M HA 0.510 4.990 4.480 -0.000 0.000 0.325 400 M C -0.372 175.951 176.300 0.039 0.000 1.061 400 M CA -0.075 55.240 55.300 0.026 0.000 0.957 400 M CB 2.099 34.735 32.600 0.061 0.000 1.646 400 M HN 0.670 nan 8.290 nan 0.000 0.434 401 S N 2.514 118.157 115.700 -0.095 0.000 2.526 401 S HA 0.699 5.168 4.470 -0.000 0.000 0.293 401 S C -1.859 172.585 174.600 -0.260 0.000 1.092 401 S CA -0.490 57.689 58.200 -0.036 0.000 0.980 401 S CB 0.863 64.056 63.200 -0.012 0.000 1.048 401 S HN 0.531 nan 8.310 nan 0.000 0.483 402 Y N 2.056 122.392 120.300 0.060 0.000 2.426 402 Y HA 0.558 5.108 4.550 -0.000 0.000 0.325 402 Y C 0.887 176.833 175.900 0.077 0.000 0.989 402 Y CA -0.799 57.343 58.100 0.070 0.000 1.284 402 Y CB 1.896 40.396 38.460 0.066 0.000 1.104 402 Y HN 0.837 nan 8.280 nan 0.000 0.481 403 G N 1.792 110.687 108.800 0.158 0.000 4.683 403 G HA2 0.017 3.977 3.960 -0.000 0.000 0.273 403 G HA3 0.017 3.977 3.960 -0.000 0.000 0.273 403 G C 0.082 175.049 174.900 0.112 0.000 1.065 403 G CA -0.485 44.693 45.100 0.131 0.000 0.837 403 G HN 0.553 nan 8.290 nan 0.000 0.526 404 N N -0.778 118.000 118.700 0.130 0.000 2.200 404 N HA 0.210 4.950 4.740 -0.000 0.000 0.224 404 N C -0.177 175.396 175.510 0.105 0.000 1.179 404 N CA -0.358 52.757 53.050 0.108 0.000 0.877 404 N CB 1.019 39.572 38.487 0.109 0.000 1.072 404 N HN 0.037 nan 8.380 nan 0.000 0.519 405 S N -0.717 115.050 115.700 0.111 0.000 2.562 405 S HA 0.283 4.753 4.470 -0.000 0.000 0.274 405 S C -0.391 174.255 174.600 0.076 0.000 1.160 405 S CA -0.512 57.743 58.200 0.091 0.000 0.933 405 S CB 1.362 64.626 63.200 0.108 0.000 1.100 405 S HN 0.156 nan 8.310 nan 0.000 0.468 406 E N 1.379 121.609 120.200 0.051 0.000 2.385 406 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 406 E C 0.423 177.036 176.600 0.023 0.000 1.013 406 E CA 0.401 56.820 56.400 0.031 0.000 0.866 406 E CB 0.331 30.040 29.700 0.016 0.000 0.832 406 E HN 0.525 nan 8.360 nan 0.000 0.500 407 E N -0.162 120.056 120.200 0.030 0.000 2.819 407 E HA 0.069 4.419 4.350 -0.000 0.000 0.241 407 E C 0.566 177.184 176.600 0.030 0.000 0.987 407 E CA -0.329 56.083 56.400 0.020 0.000 1.024 407 E CB 0.147 29.854 29.700 0.011 0.000 1.448 407 E HN -0.139 nan 8.360 nan 0.000 0.484 408 D N 0.444 120.855 120.400 0.019 0.000 2.653 408 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 408 D C 0.175 176.498 176.300 0.039 0.000 1.042 408 D CA 1.769 55.779 54.000 0.017 0.000 0.876 408 D CB -0.190 40.611 40.800 0.001 0.000 1.010 408 D HN 0.022 nan 8.370 nan 0.000 0.473 409 S N -0.206 115.530 115.700 0.061 0.000 2.537 409 S HA 0.293 4.763 4.470 -0.000 0.000 0.301 409 S C -0.455 174.273 174.600 0.212 0.000 1.092 409 S CA -0.956 57.325 58.200 0.135 0.000 1.048 409 S CB 1.728 64.983 63.200 0.091 0.000 1.053 409 S HN 0.033 nan 8.310 nan 0.000 0.501 410 Q N 2.179 122.159 119.800 0.299 0.000 2.394 410 Q HA 0.320 4.660 4.340 -0.000 0.000 0.248 410 Q C 0.119 176.365 176.000 0.409 0.000 0.992 410 Q CA 0.212 56.207 55.803 0.319 0.000 0.888 410 Q CB 0.515 29.464 28.738 0.350 0.000 1.257 410 Q HN 0.628 nan 8.270 nan 0.000 0.462 411 E N 0.608 120.968 120.200 0.267 0.000 2.264 411 E HA 0.304 4.653 4.350 -0.000 0.000 0.260 411 E C -0.458 176.156 176.600 0.022 0.000 0.961 411 E CA -0.709 55.784 56.400 0.155 0.000 0.834 411 E CB 0.980 30.730 29.700 0.082 0.000 1.230 411 E HN 0.525 nan 8.360 nan 0.000 0.412 412 H N 0.183 119.086 119.070 -0.278 0.000 2.745 412 H HA 0.164 4.719 4.556 -0.000 0.000 0.373 412 H C 0.193 175.465 175.328 -0.092 0.000 1.226 412 H CA -0.081 55.747 56.048 -0.368 0.000 1.435 412 H CB 0.764 30.242 29.762 -0.473 0.000 1.461 412 H HN 0.434 nan 8.280 nan 0.000 0.616 413 T N -1.827 112.805 114.554 0.130 0.000 2.903 413 T HA 0.372 4.721 4.350 -0.000 0.000 0.299 413 T C 0.870 175.713 174.700 0.238 0.000 1.093 413 T CA -0.651 61.543 62.100 0.157 0.000 1.002 413 T CB 1.682 70.631 68.868 0.135 0.000 1.127 413 T HN 0.639 nan 8.240 nan 0.000 0.488 414 G N 0.306 109.244 108.800 0.231 0.000 3.284 414 G HA2 0.280 4.240 3.960 -0.000 0.000 0.236 414 G HA3 0.280 4.240 3.960 -0.000 0.000 0.236 414 G C 0.521 175.554 174.900 0.222 0.000 1.158 414 G CA -0.107 45.161 45.100 0.280 0.000 0.774 414 G HN 0.894 nan 8.290 nan 0.000 0.545 415 S N 0.572 116.405 115.700 0.222 0.000 2.560 415 S HA 0.176 4.646 4.470 -0.000 0.000 0.284 415 S C 0.928 175.676 174.600 0.248 0.000 1.327 415 S CA -0.497 57.808 58.200 0.175 0.000 1.055 415 S CB 0.419 63.712 63.200 0.154 0.000 0.868 415 S HN 0.631 nan 8.310 nan 0.000 0.506 416 Q N 2.752 122.646 119.800 0.156 0.000 2.474 416 Q HA 0.440 4.780 4.340 -0.000 0.000 0.256 416 Q C -0.477 175.677 176.000 0.256 0.000 1.048 416 Q CA -0.407 55.513 55.803 0.195 0.000 0.922 416 Q CB 0.292 29.109 28.738 0.132 0.000 1.288 416 Q HN 0.574 nan 8.270 nan 0.000 0.484 417 L N -2.144 119.264 121.223 0.308 0.000 2.720 417 L HA 0.574 4.914 4.340 -0.000 0.000 0.261 417 L C -0.729 176.205 176.870 0.106 0.000 1.046 417 L CA -1.263 53.698 54.840 0.202 0.000 0.886 417 L CB 1.514 43.708 42.059 0.225 0.000 1.493 417 L HN 0.787 nan 8.230 nan 0.000 0.407 418 R N 0.818 121.330 120.500 0.019 0.000 2.698 418 R HA 0.591 4.931 4.340 -0.000 0.000 0.266 418 R C -0.986 175.193 176.300 -0.201 0.000 1.026 418 R CA 0.175 56.243 56.100 -0.054 0.000 1.102 418 R CB 0.345 30.619 30.300 -0.043 0.000 0.978 418 R HN 0.858 nan 8.270 nan 0.000 0.436 419 I N 2.751 123.184 120.570 -0.228 0.000 2.548 419 I HA 0.509 4.678 4.170 -0.000 0.000 0.287 419 I C -1.584 174.436 176.117 -0.161 0.000 1.103 419 I CA -0.399 60.709 61.300 -0.320 0.000 1.049 419 I CB 1.835 39.488 38.000 -0.578 0.000 1.232 419 I HN 0.812 nan 8.210 nan 0.000 0.429 420 A N 5.637 128.379 122.820 -0.130 0.000 2.413 420 A HA 1.021 5.341 4.320 -0.000 0.000 0.307 420 A C -1.170 176.391 177.584 -0.038 0.000 1.087 420 A CA -0.141 51.862 52.037 -0.056 0.000 0.750 420 A CB 1.834 20.811 19.000 -0.037 0.000 1.296 420 A HN 1.070 nan 8.150 nan 0.000 0.423 421 A N 0.057 122.884 122.820 0.011 0.000 2.593 421 A HA 0.835 5.155 4.320 -0.000 0.000 0.290 421 A C -1.680 175.978 177.584 0.123 0.000 1.126 421 A CA -0.417 51.643 52.037 0.039 0.000 0.695 421 A CB 1.207 20.214 19.000 0.011 0.000 1.290 421 A HN 2.070 nan 8.150 nan 0.000 0.414 422 Y N -0.272 120.019 120.300 -0.016 0.000 2.482 422 Y HA 0.586 5.136 4.550 -0.001 0.000 0.334 422 Y C 0.059 175.956 175.900 -0.006 0.000 1.091 422 Y CA 0.532 58.627 58.100 -0.008 0.000 1.027 422 Y CB 1.452 39.909 38.460 -0.006 0.000 1.306 422 Y HN 2.446 nan 8.280 nan 0.000 0.446 423 G N 3.973 112.245 108.800 -0.879 0.000 2.422 423 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.607 423 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.607 423 G C -3.271 171.452 174.900 -0.295 0.000 1.270 423 G CA -0.949 43.769 45.100 -0.637 0.000 0.992 423 G HN 0.548 nan 8.290 nan 0.000 0.499 424 P HA 0.278 nan 4.420 nan 0.000 0.264 424 P C 0.361 177.696 177.300 0.059 0.000 1.193 424 P CA 0.900 63.965 63.100 -0.057 0.000 0.763 424 P CB 0.037 31.756 31.700 0.032 0.000 0.810 425 H N 0.793 119.815 119.070 -0.080 0.000 3.428 425 H HA -0.207 4.349 4.556 -0.000 0.000 0.204 425 H C 1.303 176.605 175.328 -0.044 0.000 1.078 425 H CA 0.850 56.867 56.048 -0.051 0.000 1.183 425 H CB -1.612 28.126 29.762 -0.040 0.000 1.132 425 H HN 0.564 nan 8.280 nan 0.000 0.323 426 A N 0.933 123.744 122.820 -0.015 0.000 2.019 426 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 426 A C 2.533 180.114 177.584 -0.005 0.000 1.164 426 A CA 1.893 53.921 52.037 -0.016 0.000 0.644 426 A CB -0.545 18.421 19.000 -0.057 0.000 0.805 426 A HN 0.564 nan 8.150 nan 0.000 0.449 427 A N 0.398 123.204 122.820 -0.024 0.000 2.076 427 A HA -0.177 4.142 4.320 -0.000 0.000 0.220 427 A C 1.647 179.239 177.584 0.013 0.000 1.160 427 A CA 1.470 53.498 52.037 -0.015 0.000 0.653 427 A CB -0.578 18.397 19.000 -0.042 0.000 0.801 427 A HN 0.579 nan 8.150 nan 0.000 0.455 428 N N -0.362 118.359 118.700 0.035 0.000 2.571 428 N HA -0.017 4.723 4.740 -0.000 0.000 0.189 428 N C 0.979 176.530 175.510 0.068 0.000 1.154 428 N CA 0.719 53.807 53.050 0.063 0.000 0.907 428 N CB 0.406 38.951 38.487 0.096 0.000 0.977 428 N HN 0.314 nan 8.380 nan 0.000 0.449 429 V N 0.310 120.252 119.914 0.046 0.000 3.643 429 V HA 0.086 4.205 4.120 -0.000 0.000 0.280 429 V C 0.573 176.686 176.094 0.031 0.000 1.351 429 V CA 0.180 62.502 62.300 0.036 0.000 1.073 429 V CB 0.755 32.581 31.823 0.004 0.000 0.863 429 V HN -0.124 nan 8.190 nan 0.000 0.436 430 V N 1.173 121.105 119.914 0.031 0.000 2.686 430 V HA 0.681 4.801 4.120 -0.000 0.000 0.295 430 V C 1.007 177.125 176.094 0.041 0.000 1.055 430 V CA 0.709 63.026 62.300 0.029 0.000 1.050 430 V CB 0.166 32.002 31.823 0.021 0.000 0.984 430 V HN 0.616 nan 8.190 nan 0.000 0.482 431 G N 3.076 111.901 108.800 0.041 0.000 2.632 431 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.224 431 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.224 431 G C -0.810 174.131 174.900 0.068 0.000 1.341 431 G CA -0.053 45.076 45.100 0.049 0.000 0.880 431 G HN 1.141 nan 8.290 nan 0.000 0.566 432 L N 1.508 122.776 121.223 0.074 0.000 2.331 432 L HA 0.732 5.071 4.340 -0.000 0.000 0.278 432 L C 1.101 178.040 176.870 0.115 0.000 1.106 432 L CA 1.234 56.133 54.840 0.098 0.000 0.824 432 L CB 1.114 43.224 42.059 0.084 0.000 1.142 432 L HN 1.627 nan 8.230 nan 0.000 0.443 433 T N 0.257 114.908 114.554 0.162 0.000 2.778 433 T HA 0.523 4.873 4.350 -0.000 0.000 0.293 433 T C -0.966 173.853 174.700 0.197 0.000 1.144 433 T CA -0.867 61.337 62.100 0.174 0.000 1.010 433 T CB 1.253 70.232 68.868 0.185 0.000 1.325 433 T HN 0.590 nan 8.240 nan 0.000 0.515 434 D N -0.835 119.656 120.400 0.152 0.000 2.268 434 D HA 0.312 4.952 4.640 -0.000 0.000 0.249 434 D C 1.215 177.525 176.300 0.018 0.000 1.008 434 D CA -0.606 53.427 54.000 0.055 0.000 0.939 434 D CB 2.004 42.823 40.800 0.032 0.000 1.170 434 D HN 0.681 nan 8.370 nan 0.000 0.468 435 Q N 0.277 119.930 119.800 -0.245 0.000 2.226 435 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 435 Q C 1.417 177.469 176.000 0.087 0.000 0.975 435 Q CA 1.914 57.552 55.803 -0.274 0.000 0.866 435 Q CB 0.027 28.533 28.738 -0.388 0.000 0.915 435 Q HN 0.723 nan 8.270 nan 0.000 0.440 436 T N -2.405 112.185 114.554 0.060 0.000 3.023 436 T HA -0.073 4.276 4.350 -0.000 0.000 0.266 436 T C 1.226 176.135 174.700 0.348 0.000 1.093 436 T CA 0.923 63.124 62.100 0.169 0.000 1.129 436 T CB -0.129 68.790 68.868 0.086 0.000 0.899 436 T HN 0.199 nan 8.240 nan 0.000 0.491 437 D N 1.035 121.607 120.400 0.287 0.000 2.218 437 D HA -0.032 4.608 4.640 -0.000 0.000 0.204 437 D C 1.885 178.381 176.300 0.327 0.000 0.976 437 D CA 0.578 54.765 54.000 0.312 0.000 0.853 437 D CB -0.138 40.790 40.800 0.213 0.000 0.939 437 D HN 0.303 nan 8.370 nan 0.000 0.481 438 L N 0.230 121.648 121.223 0.325 0.000 2.093 438 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 438 L C 2.028 179.043 176.870 0.242 0.000 1.085 438 L CA 1.175 56.181 54.840 0.277 0.000 0.755 438 L CB -0.735 41.523 42.059 0.332 0.000 0.904 438 L HN -0.092 nan 8.230 nan 0.000 0.435 439 F N -0.361 119.666 119.950 0.127 0.000 2.065 439 F HA -0.317 4.209 4.527 -0.001 0.000 0.298 439 F C 2.109 177.803 175.800 -0.176 0.000 1.112 439 F CA 1.996 59.961 58.000 -0.059 0.000 1.212 439 F CB -0.825 38.056 39.000 -0.199 0.000 0.975 439 F HN 0.160 nan 8.300 nan 0.000 0.476 440 Y N 0.395 120.688 120.300 -0.012 0.000 2.274 440 Y HA -0.180 4.370 4.550 -0.001 0.000 0.290 440 Y C 2.691 178.508 175.900 -0.139 0.000 1.145 440 Y CA 1.805 59.817 58.100 -0.146 0.000 1.203 440 Y CB -1.326 37.161 38.460 0.045 0.000 0.984 440 Y HN 0.056 nan 8.280 nan 0.000 0.533 441 T N 0.106 114.701 114.554 0.068 0.000 2.708 441 T HA -0.212 4.137 4.350 -0.000 0.000 0.266 441 T C 1.949 176.603 174.700 -0.076 0.000 1.037 441 T CA 1.732 63.854 62.100 0.036 0.000 1.146 441 T CB -0.330 68.593 68.868 0.092 0.000 0.865 441 T HN 0.290 nan 8.240 nan 0.000 0.435 442 M N 0.555 120.093 119.600 -0.103 0.000 2.117 442 M HA -0.061 4.419 4.480 -0.000 0.000 0.262 442 M C 2.506 178.663 176.300 -0.237 0.000 1.065 442 M CA 1.387 56.610 55.300 -0.128 0.000 1.114 442 M CB -0.370 32.200 32.600 -0.052 0.000 1.361 442 M HN 0.059 nan 8.290 nan 0.000 0.408 443 K N 0.805 120.971 120.400 -0.390 0.000 1.991 443 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 443 K C 2.059 178.499 176.600 -0.266 0.000 1.049 443 K CA 1.786 57.822 56.287 -0.419 0.000 0.932 443 K CB -0.269 31.831 32.500 -0.667 0.000 0.717 443 K HN 0.292 nan 8.250 nan 0.000 0.441 444 A N 1.141 123.825 122.820 -0.226 0.000 1.883 444 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 444 A C 2.357 179.721 177.584 -0.367 0.000 1.186 444 A CA 2.371 54.290 52.037 -0.197 0.000 0.624 444 A CB -0.794 18.145 19.000 -0.101 0.000 0.822 444 A HN 0.467 nan 8.150 nan 0.000 0.444 445 A N -1.014 121.513 122.820 -0.488 0.000 1.883 445 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 445 A C 1.935 179.317 177.584 -0.338 0.000 1.186 445 A CA 1.818 53.451 52.037 -0.673 0.000 0.624 445 A CB -0.505 18.267 19.000 -0.379 0.000 0.822 445 A HN 0.430 nan 8.150 nan 0.000 0.444 446 L N -0.956 120.136 121.223 -0.219 0.000 2.478 446 L HA 0.179 4.518 4.340 -0.000 0.000 0.223 446 L C 1.747 178.550 176.870 -0.112 0.000 1.140 446 L CA 1.174 55.934 54.840 -0.132 0.000 0.842 446 L CB -1.008 40.989 42.059 -0.103 0.000 0.953 446 L HN 0.711 nan 8.230 nan 0.000 0.452 447 G N -0.359 108.359 108.800 -0.137 0.000 2.221 447 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.265 447 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.265 447 G C 0.045 174.901 174.900 -0.073 0.000 1.041 447 G CA 0.003 45.047 45.100 -0.092 0.000 0.807 447 G HN 0.142 nan 8.290 nan 0.000 0.502 448 L N -0.456 120.708 121.223 -0.097 0.000 2.367 448 L HA 0.717 5.057 4.340 -0.000 0.000 0.275 448 L C 0.689 177.523 176.870 -0.060 0.000 1.129 448 L CA 0.172 54.963 54.840 -0.081 0.000 0.839 448 L CB 0.677 42.669 42.059 -0.112 0.000 1.133 448 L HN 0.532 nan 8.230 nan 0.000 0.453 449 K N 0.000 120.382 120.400 -0.030 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 449 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 449 K CB 0.000 32.503 32.500 0.005 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543