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 12as_1_B DATA FIRST_RESID 4 DATA SEQUENCE AYIAKQRQIS FVKSHFSRQL EERLGLIEVQ APILSRVGDG TQDNLSGAEK DATA SEQUENCE AVQVKVKALP DAQFEVVHSL AKWKRQTLGQ HDFSAGEGLY THMKALRPDE DATA SEQUENCE DRLSPLHSVY VDQWDWERVM GDGERQFSTL KSTVEAIWAG IKATEAAVSE DATA SEQUENCE EFGLAPFLPD QIHFVHSQEL LSRYPDLDAK GRERAIAKDL GAVFLVGIGG DATA SEQUENCE KLSDGHRHDV RAPDYDDWST PSELGHAGLN GDILVWNPVL EDAFELSSMG DATA SEQUENCE IRVDADTLKH QLALTGDEDR LELEWHQALL RGEMPQTIGG GIGQSRLTML DATA SEQUENCE LLQLPHIGQV QAGVWPAAVR ESVPSLL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.631 177.584 0.079 0.000 1.274 4 A CA 0.000 52.066 52.037 0.049 0.000 0.836 4 A CB 0.000 19.034 19.000 0.056 0.000 0.831 5 Y N 1.761 122.051 120.300 -0.016 0.000 2.040 5 Y HA -0.297 4.253 4.550 -0.000 0.000 0.275 5 Y C 2.194 178.088 175.900 -0.011 0.000 1.171 5 Y CA 2.988 61.081 58.100 -0.012 0.000 1.123 5 Y CB -0.583 37.874 38.460 -0.004 0.000 0.963 5 Y HN 0.418 nan 8.280 nan 0.000 0.493 6 I N 0.557 121.200 120.570 0.121 0.000 2.113 6 I HA -0.374 3.796 4.170 -0.000 0.000 0.242 6 I C 2.681 178.761 176.117 -0.061 0.000 1.064 6 I CA 2.014 63.325 61.300 0.018 0.000 1.320 6 I CB -1.282 36.759 38.000 0.068 0.000 1.028 6 I HN 0.286 nan 8.210 nan 0.000 0.406 7 A N 0.276 123.072 122.820 -0.040 0.000 1.968 7 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 7 A C 2.399 179.890 177.584 -0.155 0.000 1.169 7 A CA 1.706 53.705 52.037 -0.063 0.000 0.638 7 A CB -0.582 18.399 19.000 -0.033 0.000 0.812 7 A HN 0.460 nan 8.150 nan 0.000 0.446 8 K N -0.605 119.698 120.400 -0.161 0.000 2.057 8 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 8 K C 1.980 178.450 176.600 -0.216 0.000 1.050 8 K CA 1.451 57.618 56.287 -0.200 0.000 0.935 8 K CB -0.126 32.281 32.500 -0.155 0.000 0.715 8 K HN 0.367 nan 8.250 nan 0.000 0.439 9 Q N 0.343 119.995 119.800 -0.247 0.000 2.224 9 Q HA -0.085 4.255 4.340 -0.000 0.000 0.203 9 Q C 2.023 177.959 176.000 -0.107 0.000 0.970 9 Q CA 1.023 56.687 55.803 -0.231 0.000 0.865 9 Q CB 0.014 28.542 28.738 -0.350 0.000 0.922 9 Q HN 0.365 nan 8.270 nan 0.000 0.445 10 R N 0.702 121.153 120.500 -0.083 0.000 2.075 10 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 10 R C 2.171 178.490 176.300 0.031 0.000 1.126 10 R CA 0.887 56.997 56.100 0.018 0.000 0.963 10 R CB -0.421 29.915 30.300 0.061 0.000 0.858 10 R HN 0.424 nan 8.270 nan 0.000 0.435 11 Q N 0.722 120.376 119.800 -0.244 0.000 2.002 11 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 11 Q C 2.337 178.332 176.000 -0.007 0.000 0.988 11 Q CA 1.609 57.153 55.803 -0.432 0.000 0.843 11 Q CB -0.285 28.029 28.738 -0.707 0.000 0.908 11 Q HN 0.292 nan 8.270 nan 0.000 0.420 12 I N 0.202 120.753 120.570 -0.031 0.000 2.145 12 I HA -0.351 3.819 4.170 -0.000 0.000 0.244 12 I C 2.423 178.611 176.117 0.120 0.000 1.075 12 I CA 1.096 62.423 61.300 0.045 0.000 1.332 12 I CB -0.314 37.686 38.000 -0.001 0.000 1.033 12 I HN 0.135 nan 8.210 nan 0.000 0.410 13 S N 0.264 116.035 115.700 0.118 0.000 2.368 13 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 13 S C 1.866 176.600 174.600 0.224 0.000 1.029 13 S CA 1.200 59.488 58.200 0.148 0.000 0.988 13 S CB -0.402 62.869 63.200 0.119 0.000 0.838 13 S HN 0.433 nan 8.310 nan 0.000 0.462 14 F N 2.529 122.583 119.950 0.173 0.000 2.120 14 F HA -0.177 4.349 4.527 -0.000 0.000 0.300 14 F C 1.949 177.913 175.800 0.274 0.000 1.095 14 F CA 1.257 59.402 58.000 0.242 0.000 1.249 14 F CB -0.540 38.683 39.000 0.372 0.000 0.995 14 F HN -0.012 nan 8.300 nan 0.000 0.480 15 V N 0.712 120.743 119.914 0.195 0.000 2.229 15 V HA -0.287 3.833 4.120 -0.000 0.000 0.243 15 V C 2.362 178.601 176.094 0.242 0.000 1.042 15 V CA 2.284 64.677 62.300 0.154 0.000 1.000 15 V CB -0.891 31.076 31.823 0.240 0.000 0.637 15 V HN 0.216 nan 8.190 nan 0.000 0.446 16 K N 0.138 120.753 120.400 0.359 0.000 2.160 16 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 16 K C 2.445 179.339 176.600 0.490 0.000 1.047 16 K CA 1.794 58.442 56.287 0.602 0.000 0.930 16 K CB -0.302 32.415 32.500 0.363 0.000 0.720 16 K HN 0.331 nan 8.250 nan 0.000 0.450 17 S N -0.358 115.481 115.700 0.231 0.000 2.377 17 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 17 S C 1.774 176.375 174.600 0.001 0.000 1.030 17 S CA 0.776 59.056 58.200 0.133 0.000 0.970 17 S CB -0.160 63.090 63.200 0.083 0.000 0.830 17 S HN 0.392 nan 8.310 nan 0.000 0.473 18 H N -0.153 118.792 119.070 -0.208 0.000 2.389 18 H HA 0.015 4.571 4.556 -0.000 0.000 0.299 18 H C 1.723 176.949 175.328 -0.169 0.000 1.081 18 H CA 1.630 57.500 56.048 -0.296 0.000 1.345 18 H CB -0.227 29.171 29.762 -0.607 0.000 1.393 18 H HN 0.374 nan 8.280 nan 0.000 0.520 19 F N 0.270 120.064 119.950 -0.259 0.000 2.187 19 F HA -0.026 4.501 4.527 -0.000 0.000 0.295 19 F C 2.512 177.958 175.800 -0.589 0.000 1.091 19 F CA 1.193 58.911 58.000 -0.470 0.000 1.308 19 F CB -0.731 37.880 39.000 -0.648 0.000 1.030 19 F HN 0.042 nan 8.300 nan 0.000 0.487 20 S N 0.532 115.967 115.700 -0.442 0.000 2.400 20 S HA -0.295 4.175 4.470 -0.000 0.000 0.234 20 S C 2.254 176.570 174.600 -0.472 0.000 1.049 20 S CA 1.630 59.614 58.200 -0.360 0.000 1.039 20 S CB -0.501 62.890 63.200 0.319 0.000 0.856 20 S HN 0.391 nan 8.310 nan 0.000 0.465 21 R N 0.526 120.794 120.500 -0.386 0.000 2.115 21 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 21 R C 2.073 178.099 176.300 -0.458 0.000 1.100 21 R CA 0.928 56.820 56.100 -0.348 0.000 0.980 21 R CB -0.131 29.972 30.300 -0.327 0.000 0.875 21 R HN 0.361 nan 8.270 nan 0.000 0.445 22 Q N 0.661 120.079 119.800 -0.637 0.000 2.046 22 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 22 Q C 2.186 177.777 176.000 -0.681 0.000 0.975 22 Q CA 0.890 56.326 55.803 -0.613 0.000 0.836 22 Q CB -0.332 28.032 28.738 -0.623 0.000 0.896 22 Q HN 0.349 nan 8.270 nan 0.000 0.428 23 L N 1.304 121.927 121.223 -1.001 0.000 2.083 23 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 23 L C 2.104 178.624 176.870 -0.583 0.000 1.083 23 L CA 1.809 56.086 54.840 -0.937 0.000 0.752 23 L CB -0.480 40.816 42.059 -1.271 0.000 0.899 23 L HN 0.463 nan 8.230 nan 0.000 0.433 24 E N -1.618 118.317 120.200 -0.441 0.000 2.474 24 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 24 E C 1.270 177.791 176.600 -0.132 0.000 1.041 24 E CA 0.042 56.345 56.400 -0.162 0.000 0.874 24 E CB 0.208 29.941 29.700 0.055 0.000 0.914 24 E HN 0.496 nan 8.360 nan 0.000 0.498 25 E N 1.435 121.516 120.200 -0.200 0.000 2.110 25 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 25 E C 2.156 178.666 176.600 -0.149 0.000 0.950 25 E CA 0.147 56.458 56.400 -0.149 0.000 0.840 25 E CB 0.037 29.643 29.700 -0.158 0.000 0.809 25 E HN 0.233 nan 8.360 nan 0.000 0.465 26 R N 0.597 120.975 120.500 -0.204 0.000 2.115 26 R HA 0.056 4.396 4.340 -0.000 0.000 0.226 26 R C 2.112 178.309 176.300 -0.171 0.000 1.100 26 R CA 0.794 56.786 56.100 -0.180 0.000 0.980 26 R CB -0.019 30.154 30.300 -0.211 0.000 0.875 26 R HN 0.129 nan 8.270 nan 0.000 0.445 27 L N -0.578 120.517 121.223 -0.214 0.000 2.693 27 L HA 0.291 4.630 4.340 -0.000 0.000 0.235 27 L C 0.703 177.518 176.870 -0.091 0.000 1.127 27 L CA 0.019 54.749 54.840 -0.183 0.000 0.914 27 L CB 0.696 42.564 42.059 -0.318 0.000 1.193 27 L HN 0.345 nan 8.230 nan 0.000 0.502 28 G N 1.309 110.066 108.800 -0.073 0.000 2.246 28 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.273 28 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.273 28 G C -0.257 174.672 174.900 0.048 0.000 1.055 28 G CA -0.149 44.946 45.100 -0.008 0.000 0.851 28 G HN 0.081 nan 8.290 nan 0.000 0.500 29 L N 0.209 121.461 121.223 0.049 0.000 2.357 29 L HA 0.768 5.108 4.340 -0.000 0.000 0.273 29 L C 0.910 177.916 176.870 0.227 0.000 1.080 29 L CA -1.362 53.577 54.840 0.165 0.000 0.803 29 L CB 1.421 43.605 42.059 0.207 0.000 1.174 29 L HN 0.398 nan 8.230 nan 0.000 0.443 30 I N -1.758 118.951 120.570 0.233 0.000 2.493 30 I HA 0.541 4.711 4.170 -0.000 0.000 0.298 30 I C 0.097 176.220 176.117 0.010 0.000 0.998 30 I CA -0.655 60.743 61.300 0.165 0.000 1.137 30 I CB 1.478 39.568 38.000 0.151 0.000 1.310 30 I HN 0.570 nan 8.210 nan 0.000 0.445 31 E N 3.726 123.823 120.200 -0.172 0.000 2.392 31 E HA 0.512 4.862 4.350 -0.000 0.000 0.259 31 E C -1.380 175.113 176.600 -0.178 0.000 1.108 31 E CA -0.421 55.669 56.400 -0.516 0.000 0.916 31 E CB 1.521 30.949 29.700 -0.454 0.000 0.989 31 E HN 0.602 nan 8.360 nan 0.000 0.432 32 V N 2.825 122.646 119.914 -0.155 0.000 3.077 32 V HA 0.071 4.191 4.120 -0.000 0.000 0.299 32 V C -1.185 174.923 176.094 0.023 0.000 1.276 32 V CA -0.982 61.325 62.300 0.011 0.000 0.993 32 V CB 2.323 34.217 31.823 0.119 0.000 1.076 32 V HN 0.660 nan 8.190 nan 0.000 0.434 33 Q N 2.457 122.288 119.800 0.051 0.000 2.352 33 Q HA 0.685 5.025 4.340 -0.000 0.000 0.260 33 Q C -0.031 175.951 176.000 -0.030 0.000 0.976 33 Q CA 0.042 55.853 55.803 0.014 0.000 0.881 33 Q CB 1.502 30.249 28.738 0.016 0.000 1.235 33 Q HN 0.913 nan 8.270 nan 0.000 0.419 34 A N 3.284 126.011 122.820 -0.156 0.000 2.401 34 A HA 0.769 5.089 4.320 -0.000 0.000 0.310 34 A C -2.291 175.046 177.584 -0.412 0.000 1.075 34 A CA -1.426 50.357 52.037 -0.423 0.000 0.746 34 A CB 0.661 19.477 19.000 -0.306 0.000 1.277 34 A HN 0.500 nan 8.150 nan 0.000 0.425 35 P HA 0.430 nan 4.420 nan 0.000 0.274 35 P C 0.299 177.429 177.300 -0.283 0.000 1.246 35 P CA -0.252 62.598 63.100 -0.416 0.000 0.795 35 P CB 0.759 32.139 31.700 -0.534 0.000 1.006 36 I N -0.543 119.917 120.570 -0.183 0.000 4.312 36 I HA 0.214 4.384 4.170 -0.000 0.000 0.324 36 I C -0.218 175.841 176.117 -0.098 0.000 1.298 36 I CA 0.324 61.548 61.300 -0.125 0.000 1.231 36 I CB 0.410 38.353 38.000 -0.094 0.000 1.152 36 I HN 0.094 nan 8.210 nan 0.000 0.421 37 L N 0.395 121.560 121.223 -0.097 0.000 2.325 37 L HA 0.507 4.847 4.340 -0.000 0.000 0.278 37 L C -0.240 176.647 176.870 0.030 0.000 1.023 37 L CA -0.531 54.289 54.840 -0.033 0.000 0.811 37 L CB 1.720 43.726 42.059 -0.087 0.000 1.249 37 L HN -0.092 nan 8.230 nan 0.000 0.431 38 S N 1.639 117.406 115.700 0.111 0.000 2.521 38 S HA 0.476 4.946 4.470 -0.000 0.000 0.295 38 S C -0.598 174.131 174.600 0.215 0.000 1.098 38 S CA -0.712 57.565 58.200 0.129 0.000 0.999 38 S CB 1.458 64.683 63.200 0.040 0.000 1.034 38 S HN 0.565 nan 8.310 nan 0.000 0.483 39 R N 3.284 123.902 120.500 0.196 0.000 2.298 39 R HA 0.401 4.741 4.340 -0.000 0.000 0.310 39 R C -0.889 175.372 176.300 -0.065 0.000 1.068 39 R CA -0.310 55.792 56.100 0.002 0.000 0.957 39 R CB 0.449 30.792 30.300 0.071 0.000 1.003 39 R HN 0.486 nan 8.270 nan 0.000 0.454 40 V N 5.460 125.268 119.914 -0.177 0.000 2.446 40 V HA 0.256 4.376 4.120 -0.000 0.000 0.276 40 V C 1.277 177.331 176.094 -0.066 0.000 1.030 40 V CA 1.553 63.791 62.300 -0.103 0.000 1.033 40 V CB 0.756 32.501 31.823 -0.130 0.000 0.993 40 V HN 1.144 nan 8.190 nan 0.000 0.477 41 G N 4.568 113.365 108.800 -0.004 0.000 2.205 41 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.180 41 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.180 41 G C 0.369 175.311 174.900 0.070 0.000 1.004 41 G CA 0.185 45.299 45.100 0.024 0.000 0.670 41 G HN 0.811 nan 8.290 nan 0.000 0.496 42 D N 0.066 120.521 120.400 0.091 0.000 2.379 42 D HA 0.374 5.014 4.640 -0.000 0.000 0.208 42 D C 1.787 178.217 176.300 0.217 0.000 1.065 42 D CA 0.868 54.953 54.000 0.142 0.000 0.848 42 D CB -0.398 40.480 40.800 0.130 0.000 0.949 42 D HN 1.527 nan 8.370 nan 0.000 0.509 43 G N 0.332 109.248 108.800 0.194 0.000 2.143 43 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.249 43 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.249 43 G C 1.012 175.930 174.900 0.030 0.000 0.981 43 G CA 0.938 46.186 45.100 0.248 0.000 0.665 43 G HN 0.553 nan 8.290 nan 0.000 0.528 44 T N -2.349 112.208 114.554 0.005 0.000 3.081 44 T HA 0.347 4.697 4.350 -0.000 0.000 0.255 44 T C 0.981 175.613 174.700 -0.114 0.000 1.113 44 T CA 1.079 63.101 62.100 -0.129 0.000 1.082 44 T CB 0.396 69.320 68.868 0.093 0.000 0.939 44 T HN 0.617 nan 8.240 nan 0.000 0.506 45 Q N 2.671 122.446 119.800 -0.043 0.000 2.288 45 Q HA 0.225 4.565 4.340 -0.000 0.000 0.258 45 Q C -0.732 175.264 176.000 -0.006 0.000 0.957 45 Q CA -0.369 55.421 55.803 -0.022 0.000 0.919 45 Q CB 0.659 29.395 28.738 -0.004 0.000 1.185 45 Q HN 0.146 nan 8.270 nan 0.000 0.408 46 D N 3.073 123.482 120.400 0.015 0.000 2.358 46 D HA 0.013 4.653 4.640 -0.000 0.000 0.258 46 D C -0.095 176.339 176.300 0.223 0.000 1.223 46 D CA 0.287 54.348 54.000 0.101 0.000 0.886 46 D CB 0.554 41.368 40.800 0.023 0.000 1.120 46 D HN 0.664 nan 8.370 nan 0.000 0.482 47 N N 3.870 122.699 118.700 0.215 0.000 2.373 47 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 47 N C 0.636 176.231 175.510 0.141 0.000 1.082 47 N CA -0.209 52.957 53.050 0.193 0.000 0.885 47 N CB 0.324 38.894 38.487 0.138 0.000 0.977 47 N HN 0.277 nan 8.380 nan 0.000 0.462 48 L N -0.005 121.295 121.223 0.128 0.000 6.267 48 L HA -0.369 3.971 4.340 -0.000 0.000 0.053 48 L C 1.724 178.597 176.870 0.006 0.000 2.435 48 L CA 1.577 56.442 54.840 0.042 0.000 1.548 48 L CB -1.978 40.034 42.059 -0.078 0.000 2.870 48 L HN 0.048 nan 8.230 nan 0.000 1.048 49 S N 0.020 115.703 115.700 -0.029 0.000 2.402 49 S HA 0.253 4.723 4.470 -0.000 0.000 0.229 49 S C 1.284 175.880 174.600 -0.007 0.000 1.021 49 S CA 1.988 60.165 58.200 -0.037 0.000 0.974 49 S CB -0.073 63.095 63.200 -0.054 0.000 0.800 49 S HN 1.542 nan 8.310 nan 0.000 0.484 50 G N 0.073 108.883 108.800 0.017 0.000 2.144 50 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 50 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 50 G C 0.590 175.505 174.900 0.025 0.000 0.988 50 G CA 0.355 45.475 45.100 0.034 0.000 0.659 50 G HN 0.693 nan 8.290 nan 0.000 0.522 51 A N -0.349 122.478 122.820 0.012 0.000 1.993 51 A HA 0.588 4.908 4.320 -0.000 0.000 0.207 51 A C 0.882 178.480 177.584 0.022 0.000 1.224 51 A CA 1.165 53.206 52.037 0.007 0.000 0.749 51 A CB 0.106 19.098 19.000 -0.014 0.000 0.884 51 A HN 0.472 nan 8.150 nan 0.000 0.467 52 E N 1.521 121.739 120.200 0.030 0.000 2.328 52 E HA 0.212 4.562 4.350 -0.000 0.000 0.265 52 E C -0.218 176.472 176.600 0.150 0.000 1.057 52 E CA 0.231 56.670 56.400 0.065 0.000 0.916 52 E CB 0.453 30.154 29.700 0.003 0.000 0.993 52 E HN 0.287 nan 8.360 nan 0.000 0.446 53 K N 2.339 122.801 120.400 0.103 0.000 2.297 53 K HA 0.420 4.740 4.320 -0.000 0.000 0.286 53 K C -0.343 176.309 176.600 0.086 0.000 1.053 53 K CA -0.403 55.930 56.287 0.076 0.000 0.940 53 K CB 0.674 33.194 32.500 0.034 0.000 1.019 53 K HN 0.618 nan 8.250 nan 0.000 0.475 54 A N 2.999 125.806 122.820 -0.022 0.000 2.272 54 A HA 0.295 4.615 4.320 -0.000 0.000 0.275 54 A C -0.358 177.178 177.584 -0.082 0.000 1.096 54 A CA -0.677 51.262 52.037 -0.163 0.000 0.822 54 A CB 0.553 19.197 19.000 -0.595 0.000 1.088 54 A HN 0.527 nan 8.150 nan 0.000 0.495 55 V N 2.341 122.211 119.914 -0.072 0.000 2.485 55 V HA 0.050 4.170 4.120 -0.000 0.000 0.287 55 V C 0.198 176.272 176.094 -0.034 0.000 1.022 55 V CA -0.159 62.119 62.300 -0.037 0.000 1.067 55 V CB -0.107 31.700 31.823 -0.027 0.000 0.967 55 V HN 0.792 nan 8.190 nan 0.000 0.479 56 Q N 3.560 123.350 119.800 -0.018 0.000 2.314 56 Q HA 0.501 4.841 4.340 -0.000 0.000 0.258 56 Q C -0.174 175.836 176.000 0.016 0.000 0.954 56 Q CA -0.183 55.619 55.803 -0.003 0.000 0.890 56 Q CB 1.951 30.686 28.738 -0.005 0.000 1.210 56 Q HN 0.748 nan 8.270 nan 0.000 0.410 57 V N 0.980 120.925 119.914 0.052 0.000 2.686 57 V HA 0.490 4.610 4.120 -0.000 0.000 0.306 57 V C -1.052 175.121 176.094 0.131 0.000 1.065 57 V CA -0.958 61.385 62.300 0.071 0.000 0.894 57 V CB 1.808 33.665 31.823 0.056 0.000 1.004 57 V HN 0.782 nan 8.190 nan 0.000 0.424 58 K N 5.588 126.045 120.400 0.095 0.000 2.300 58 K HA 0.581 4.901 4.320 -0.000 0.000 0.264 58 K C -0.784 175.885 176.600 0.115 0.000 1.083 58 K CA -0.618 55.741 56.287 0.120 0.000 0.958 58 K CB 1.434 33.972 32.500 0.063 0.000 1.318 58 K HN 0.519 nan 8.250 nan 0.000 0.448 59 V N 4.077 124.103 119.914 0.187 0.000 2.485 59 V HA -0.045 4.075 4.120 -0.000 0.000 0.287 59 V C 1.648 177.792 176.094 0.084 0.000 1.022 59 V CA 0.110 62.451 62.300 0.068 0.000 1.067 59 V CB 0.695 32.479 31.823 -0.065 0.000 0.967 59 V HN 0.841 nan 8.190 nan 0.000 0.479 60 K N 4.206 124.628 120.400 0.036 0.000 2.116 60 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 60 K C 1.909 178.529 176.600 0.034 0.000 1.052 60 K CA 1.260 57.567 56.287 0.033 0.000 0.952 60 K CB -0.010 32.498 32.500 0.014 0.000 0.729 60 K HN 0.806 nan 8.250 nan 0.000 0.446 61 A N 0.661 123.495 122.820 0.023 0.000 2.235 61 A HA 0.080 4.400 4.320 -0.000 0.000 0.208 61 A C 0.861 178.473 177.584 0.047 0.000 1.172 61 A CA 0.445 52.496 52.037 0.024 0.000 0.786 61 A CB -0.031 18.972 19.000 0.006 0.000 0.804 61 A HN 0.239 nan 8.150 nan 0.000 0.479 62 L N 0.435 121.708 121.223 0.083 0.000 2.784 62 L HA 0.219 4.559 4.340 -0.000 0.000 0.241 62 L C -1.708 175.245 176.870 0.139 0.000 1.352 62 L CA -1.174 53.751 54.840 0.141 0.000 0.911 62 L CB 1.349 43.566 42.059 0.264 0.000 1.227 62 L HN 0.133 nan 8.230 nan 0.000 0.501 63 P HA -0.142 nan 4.420 nan 0.000 0.221 63 P C 0.636 177.958 177.300 0.037 0.000 1.150 63 P CA 1.105 64.238 63.100 0.055 0.000 0.800 63 P CB 0.202 31.924 31.700 0.037 0.000 0.787 64 D N 0.413 120.834 120.400 0.035 0.000 2.219 64 D HA 0.027 4.667 4.640 -0.000 0.000 0.205 64 D C 1.003 177.290 176.300 -0.022 0.000 0.970 64 D CA 0.567 54.573 54.000 0.011 0.000 0.851 64 D CB -0.602 40.209 40.800 0.018 0.000 0.943 64 D HN 0.198 nan 8.370 nan 0.000 0.488 65 A N -0.345 122.461 122.820 -0.024 0.000 2.311 65 A HA 0.512 4.832 4.320 -0.000 0.000 0.334 65 A C -0.309 177.091 177.584 -0.308 0.000 1.139 65 A CA -0.706 51.218 52.037 -0.187 0.000 0.830 65 A CB 1.331 20.201 19.000 -0.218 0.000 1.234 65 A HN -0.030 nan 8.150 nan 0.000 0.483 66 Q N 0.010 119.500 119.800 -0.517 0.000 2.306 66 Q HA 0.682 5.022 4.340 -0.000 0.000 0.265 66 Q C -1.931 173.569 176.000 -0.835 0.000 1.022 66 Q CA -0.142 55.402 55.803 -0.431 0.000 0.853 66 Q CB 1.593 30.193 28.738 -0.229 0.000 1.327 66 Q HN 0.588 nan 8.270 nan 0.000 0.449 67 F N 0.335 120.277 119.950 -0.014 0.000 2.620 67 F HA 0.509 5.036 4.527 0.000 0.000 0.320 67 F C -0.054 175.724 175.800 -0.037 0.000 1.069 67 F CA -0.703 57.284 58.000 -0.022 0.000 0.953 67 F CB 2.064 41.051 39.000 -0.022 0.000 1.322 67 F HN 0.430 nan 8.300 nan 0.000 0.479 68 E N 0.248 120.537 120.200 0.148 0.000 2.335 68 E HA 0.495 4.845 4.350 -0.000 0.000 0.280 68 E C -1.886 174.712 176.600 -0.004 0.000 0.918 68 E CA -0.639 55.773 56.400 0.019 0.000 0.765 68 E CB 2.395 32.069 29.700 -0.043 0.000 1.218 68 E HN 0.358 nan 8.360 nan 0.000 0.425 69 V N 3.436 123.319 119.914 -0.051 0.000 2.521 69 V HA 0.040 4.160 4.120 -0.000 0.000 0.286 69 V C 0.419 176.449 176.094 -0.108 0.000 1.034 69 V CA -0.156 62.108 62.300 -0.061 0.000 1.045 69 V CB 1.228 33.023 31.823 -0.047 0.000 0.974 69 V HN 0.538 nan 8.190 nan 0.000 0.480 70 V N 6.224 126.096 119.914 -0.070 0.000 2.599 70 V HA -0.027 4.093 4.120 -0.000 0.000 0.300 70 V C 1.336 177.432 176.094 0.003 0.000 1.034 70 V CA 0.615 62.878 62.300 -0.061 0.000 1.115 70 V CB 0.336 32.117 31.823 -0.069 0.000 0.934 70 V HN 0.970 nan 8.190 nan 0.000 0.485 71 H N 2.871 121.933 119.070 -0.015 0.000 2.436 71 H HA 0.096 4.652 4.556 0.000 0.000 0.294 71 H C 1.050 176.364 175.328 -0.023 0.000 1.048 71 H CA 0.602 56.645 56.048 -0.008 0.000 1.353 71 H CB 0.496 30.260 29.762 0.003 0.000 1.414 71 H HN 0.763 nan 8.280 nan 0.000 0.536 72 S N -1.012 114.736 115.700 0.081 0.000 2.643 72 S HA 0.163 4.633 4.470 -0.000 0.000 0.266 72 S C -0.798 173.772 174.600 -0.051 0.000 1.130 72 S CA -0.937 57.258 58.200 -0.007 0.000 0.817 72 S CB 0.693 63.868 63.200 -0.041 0.000 1.107 72 S HN 0.112 nan 8.310 nan 0.000 0.471 73 L N 1.495 122.685 121.223 -0.056 0.000 2.848 73 L HA 0.404 4.744 4.340 -0.000 0.000 0.240 73 L C 2.212 179.062 176.870 -0.034 0.000 1.232 73 L CA 0.226 55.069 54.840 0.006 0.000 1.031 73 L CB -0.547 41.550 42.059 0.064 0.000 1.338 73 L HN 0.927 nan 8.230 nan 0.000 0.509 74 A N 0.974 123.650 122.820 -0.242 0.000 1.884 74 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 74 A C 2.294 179.645 177.584 -0.388 0.000 1.197 74 A CA 1.847 53.597 52.037 -0.478 0.000 0.637 74 A CB -0.152 18.178 19.000 -1.116 0.000 0.827 74 A HN 0.420 nan 8.150 nan 0.000 0.450 75 K N -2.650 117.500 120.400 -0.417 0.000 2.262 75 K HA -0.063 4.257 4.320 -0.000 0.000 0.200 75 K C 1.778 178.267 176.600 -0.186 0.000 1.049 75 K CA 0.852 56.839 56.287 -0.500 0.000 0.979 75 K CB -0.138 31.650 32.500 -1.186 0.000 0.773 75 K HN 0.716 nan 8.250 nan 0.000 0.474 76 W N 3.083 124.258 121.300 -0.209 0.000 2.381 76 W HA -0.132 4.528 4.660 -0.000 0.000 0.301 76 W C 1.470 177.986 176.519 -0.006 0.000 1.205 76 W CA 1.422 58.730 57.345 -0.062 0.000 1.285 76 W CB 0.170 29.596 29.460 -0.057 0.000 1.133 76 W HN -0.153 nan 8.180 nan 0.000 0.521 77 K N -0.076 120.347 120.400 0.039 0.000 2.152 77 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 77 K C 2.162 178.608 176.600 -0.257 0.000 1.048 77 K CA 1.783 57.999 56.287 -0.118 0.000 0.933 77 K CB -0.348 32.167 32.500 0.025 0.000 0.721 77 K HN 0.174 nan 8.250 nan 0.000 0.447 78 R N 1.071 121.493 120.500 -0.131 0.000 2.127 78 R HA -0.099 4.241 4.340 -0.000 0.000 0.217 78 R C 2.301 178.549 176.300 -0.086 0.000 1.074 78 R CA 0.964 57.026 56.100 -0.065 0.000 0.991 78 R CB 0.111 30.464 30.300 0.088 0.000 0.895 78 R HN 0.137 nan 8.270 nan 0.000 0.450 79 Q N -0.356 119.390 119.800 -0.089 0.000 2.119 79 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 79 Q C 1.333 177.193 176.000 -0.232 0.000 0.972 79 Q CA 2.226 57.958 55.803 -0.119 0.000 0.847 79 Q CB 0.102 28.803 28.738 -0.062 0.000 0.903 79 Q HN 0.253 nan 8.270 nan 0.000 0.433 80 T N 0.893 115.200 114.554 -0.412 0.000 2.777 80 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 80 T C 1.632 176.296 174.700 -0.061 0.000 1.040 80 T CA 1.180 63.094 62.100 -0.310 0.000 1.141 80 T CB -0.193 68.299 68.868 -0.626 0.000 0.868 80 T HN 0.244 nan 8.240 nan 0.000 0.444 81 L N 0.617 121.714 121.223 -0.211 0.000 2.349 81 L HA 0.005 4.345 4.340 -0.000 0.000 0.220 81 L C 2.602 179.514 176.870 0.070 0.000 1.130 81 L CA 1.054 55.765 54.840 -0.217 0.000 0.791 81 L CB -0.401 41.433 42.059 -0.374 0.000 0.918 81 L HN 0.373 nan 8.230 nan 0.000 0.444 82 G N -1.893 106.896 108.800 -0.018 0.000 2.651 82 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.207 82 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.207 82 G C 1.381 176.245 174.900 -0.061 0.000 1.131 82 G CA -0.020 45.067 45.100 -0.022 0.000 0.816 82 G HN 0.259 nan 8.290 nan 0.000 0.534 83 Q N -0.225 119.482 119.800 -0.154 0.000 2.226 83 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 83 Q C 1.174 176.901 176.000 -0.455 0.000 0.975 83 Q CA 1.019 56.630 55.803 -0.318 0.000 0.866 83 Q CB -0.013 28.465 28.738 -0.435 0.000 0.915 83 Q HN 0.539 nan 8.270 nan 0.000 0.440 84 H N -0.456 118.674 119.070 0.101 0.000 2.674 84 H HA 0.135 4.691 4.556 -0.000 0.000 0.274 84 H C -0.591 174.790 175.328 0.089 0.000 1.121 84 H CA -0.034 56.066 56.048 0.087 0.000 1.132 84 H CB 0.634 30.466 29.762 0.117 0.000 1.606 84 H HN 0.213 nan 8.280 nan 0.000 0.558 85 D N 1.176 121.696 120.400 0.199 0.000 2.890 85 D HA -0.199 4.441 4.640 -0.000 0.000 0.226 85 D C -0.443 175.983 176.300 0.210 0.000 1.207 85 D CA 0.701 54.798 54.000 0.162 0.000 0.764 85 D CB -1.601 39.234 40.800 0.058 0.000 0.948 85 D HN 0.159 nan 8.370 nan 0.000 0.404 86 F N 0.120 120.091 119.950 0.034 0.000 2.406 86 F HA 0.312 4.839 4.527 -0.000 0.000 0.327 86 F C 1.786 177.601 175.800 0.024 0.000 1.153 86 F CA -0.243 57.778 58.000 0.035 0.000 1.218 86 F CB 0.689 39.714 39.000 0.042 0.000 1.215 86 F HN -0.152 nan 8.300 nan 0.000 0.570 87 S N -0.224 115.607 115.700 0.217 0.000 2.718 87 S HA 0.728 5.198 4.470 -0.000 0.000 0.292 87 S C -0.443 174.228 174.600 0.118 0.000 1.125 87 S CA -0.659 57.615 58.200 0.124 0.000 1.013 87 S CB 1.089 64.333 63.200 0.074 0.000 1.192 87 S HN 0.725 nan 8.310 nan 0.000 0.535 88 A N -0.196 122.670 122.820 0.077 0.000 2.404 88 A HA 0.541 4.861 4.320 -0.000 0.000 0.273 88 A C 1.212 178.835 177.584 0.065 0.000 1.144 88 A CA 0.306 52.381 52.037 0.064 0.000 0.806 88 A CB -1.157 17.869 19.000 0.044 0.000 1.080 88 A HN 1.576 nan 8.150 nan 0.000 0.509 89 G N 1.978 110.819 108.800 0.068 0.000 2.218 89 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 89 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 89 G C -0.144 174.808 174.900 0.087 0.000 0.994 89 G CA 0.194 45.331 45.100 0.063 0.000 0.637 89 G HN 0.808 nan 8.290 nan 0.000 0.505 90 E N 0.038 120.315 120.200 0.127 0.000 2.195 90 E HA 0.639 4.989 4.350 -0.000 0.000 0.271 90 E C 0.327 177.015 176.600 0.146 0.000 0.923 90 E CA -0.372 56.147 56.400 0.199 0.000 0.790 90 E CB 2.216 32.110 29.700 0.324 0.000 1.155 90 E HN 0.638 nan 8.360 nan 0.000 0.402 91 G N 1.499 110.371 108.800 0.120 0.000 2.663 91 G HA2 0.505 4.465 3.960 -0.000 0.000 0.299 91 G HA3 0.505 4.465 3.960 -0.000 0.000 0.299 91 G C -1.272 173.630 174.900 0.003 0.000 1.372 91 G CA -0.833 44.218 45.100 -0.082 0.000 0.781 91 G HN 0.387 nan 8.290 nan 0.000 0.491 92 L N -1.252 119.948 121.223 -0.039 0.000 2.303 92 L HA 0.967 5.307 4.340 -0.000 0.000 0.266 92 L C -0.986 176.045 176.870 0.268 0.000 1.011 92 L CA -1.097 53.801 54.840 0.098 0.000 0.818 92 L CB 1.794 43.873 42.059 0.034 0.000 1.326 92 L HN 0.868 nan 8.230 nan 0.000 0.435 93 Y N -0.826 119.576 120.300 0.169 0.000 2.609 93 Y HA 0.855 5.405 4.550 0.000 0.000 0.342 93 Y C -0.805 175.190 175.900 0.159 0.000 1.058 93 Y CA -0.609 57.613 58.100 0.204 0.000 1.055 93 Y CB 1.682 40.258 38.460 0.194 0.000 1.292 93 Y HN 0.850 nan 8.280 nan 0.000 0.476 94 T N -1.577 113.107 114.554 0.215 0.000 2.912 94 T HA 0.330 4.679 4.350 -0.000 0.000 0.299 94 T C -1.525 173.208 174.700 0.056 0.000 1.052 94 T CA -0.868 61.263 62.100 0.050 0.000 0.996 94 T CB 0.890 69.796 68.868 0.063 0.000 1.070 94 T HN 0.809 nan 8.240 nan 0.000 0.465 95 H N 2.589 121.714 119.070 0.092 0.000 3.224 95 H HA 0.286 4.842 4.556 0.000 0.000 0.265 95 H C 0.425 175.732 175.328 -0.036 0.000 1.461 95 H CA -0.306 55.743 56.048 0.002 0.000 1.509 95 H CB 0.068 29.823 29.762 -0.011 0.000 1.686 95 H HN 0.361 nan 8.280 nan 0.000 0.514 96 M N 3.286 122.894 119.600 0.013 0.000 2.146 96 M HA 0.213 4.693 4.480 -0.000 0.000 0.357 96 M C -0.862 175.440 176.300 0.002 0.000 1.261 96 M CA -0.105 55.194 55.300 -0.002 0.000 1.106 96 M CB 0.124 32.724 32.600 0.000 0.000 1.612 96 M HN 0.453 nan 8.290 nan 0.000 0.470 97 K N 3.747 124.166 120.400 0.032 0.000 2.274 97 K HA 0.794 5.114 4.320 -0.000 0.000 0.262 97 K C -1.063 175.606 176.600 0.115 0.000 0.961 97 K CA -0.534 55.827 56.287 0.123 0.000 0.833 97 K CB 1.818 34.430 32.500 0.188 0.000 1.102 97 K HN 0.765 nan 8.250 nan 0.000 0.436 98 A N 2.746 125.664 122.820 0.164 0.000 2.527 98 A HA 0.746 5.066 4.320 -0.000 0.000 0.293 98 A C -1.846 175.866 177.584 0.213 0.000 1.117 98 A CA -0.719 51.400 52.037 0.136 0.000 0.723 98 A CB 1.130 20.188 19.000 0.097 0.000 1.313 98 A HN 0.473 nan 8.150 nan 0.000 0.411 99 L N 0.740 122.059 121.223 0.159 0.000 2.356 99 L HA 0.590 4.930 4.340 -0.000 0.000 0.277 99 L C -0.004 176.970 176.870 0.174 0.000 0.996 99 L CA 0.088 55.016 54.840 0.147 0.000 0.822 99 L CB 1.639 43.738 42.059 0.067 0.000 1.256 99 L HN 0.750 nan 8.230 nan 0.000 0.413 100 R N 4.851 125.434 120.500 0.138 0.000 2.564 100 R HA 0.290 4.630 4.340 -0.000 0.000 0.282 100 R C -1.806 174.534 176.300 0.067 0.000 1.573 100 R CA -1.248 54.928 56.100 0.127 0.000 1.588 100 R CB 0.921 31.235 30.300 0.024 0.000 1.154 100 R HN 0.398 nan 8.270 nan 0.000 0.606 101 P HA -0.102 nan 4.420 nan 0.000 0.223 101 P C 0.026 177.334 177.300 0.013 0.000 1.151 101 P CA 1.030 64.146 63.100 0.027 0.000 0.787 101 P CB 0.462 32.177 31.700 0.025 0.000 0.788 102 D N -0.603 119.812 120.400 0.024 0.000 2.349 102 D HA 0.033 4.673 4.640 -0.000 0.000 0.214 102 D C 0.507 176.790 176.300 -0.028 0.000 1.063 102 D CA 0.102 54.104 54.000 0.002 0.000 0.847 102 D CB -0.427 40.383 40.800 0.017 0.000 0.933 102 D HN 0.143 nan 8.370 nan 0.000 0.513 103 E N 0.648 120.825 120.200 -0.037 0.000 2.653 103 E HA -0.109 4.241 4.350 -0.000 0.000 0.264 103 E C 0.182 176.748 176.600 -0.056 0.000 0.949 103 E CA 0.684 57.046 56.400 -0.064 0.000 0.953 103 E CB 0.615 30.288 29.700 -0.045 0.000 0.925 103 E HN 0.071 nan 8.360 nan 0.000 0.475 104 D N 2.151 122.501 120.400 -0.084 0.000 2.414 104 D HA 0.060 4.700 4.640 -0.000 0.000 0.237 104 D C -0.220 176.057 176.300 -0.038 0.000 0.975 104 D CA 0.581 54.544 54.000 -0.061 0.000 0.917 104 D CB 0.199 40.952 40.800 -0.079 0.000 1.061 104 D HN 0.426 nan 8.370 nan 0.000 0.480 105 R N 1.010 121.477 120.500 -0.055 0.000 2.343 105 R HA 0.481 4.821 4.340 -0.000 0.000 0.320 105 R C -1.121 175.225 176.300 0.076 0.000 0.956 105 R CA -0.451 55.656 56.100 0.011 0.000 0.836 105 R CB 0.659 30.966 30.300 0.011 0.000 1.151 105 R HN -0.081 nan 8.270 nan 0.000 0.450 106 L N 3.594 124.907 121.223 0.151 0.000 2.325 106 L HA 0.284 4.624 4.340 -0.000 0.000 0.284 106 L C 0.282 177.341 176.870 0.316 0.000 1.089 106 L CA -0.294 54.725 54.840 0.299 0.000 0.836 106 L CB 0.612 42.879 42.059 0.347 0.000 1.184 106 L HN 0.971 nan 8.230 nan 0.000 0.444 107 S N 3.904 119.771 115.700 0.278 0.000 2.748 107 S HA 0.538 5.008 4.470 -0.000 0.000 0.299 107 S C -1.989 172.487 174.600 -0.206 0.000 1.119 107 S CA -1.321 56.930 58.200 0.086 0.000 0.997 107 S CB 1.024 64.282 63.200 0.097 0.000 1.223 107 S HN 0.422 nan 8.310 nan 0.000 0.541 108 P HA 0.100 nan 4.420 nan 0.000 0.242 108 P C 0.592 177.594 177.300 -0.496 0.000 1.198 108 P CA 0.599 63.158 63.100 -0.901 0.000 0.756 108 P CB 0.001 31.419 31.700 -0.470 0.000 0.911 109 L N -2.148 118.871 121.223 -0.341 0.000 2.713 109 L HA 0.185 4.525 4.340 -0.000 0.000 0.223 109 L C 0.696 177.309 176.870 -0.428 0.000 1.040 109 L CA 0.357 54.960 54.840 -0.395 0.000 0.894 109 L CB 0.149 41.851 42.059 -0.595 0.000 1.361 109 L HN 0.042 nan 8.230 nan 0.000 0.490 110 H N -0.143 118.938 119.070 0.017 0.000 2.476 110 H HA 0.373 4.928 4.556 -0.000 0.000 0.328 110 H C -0.579 174.881 175.328 0.221 0.000 1.073 110 H CA 0.010 56.098 56.048 0.067 0.000 1.229 110 H CB 2.325 32.106 29.762 0.031 0.000 1.432 110 H HN -0.074 nan 8.280 nan 0.000 0.477 111 S N 1.292 117.149 115.700 0.261 0.000 2.664 111 S HA 0.269 4.739 4.470 -0.000 0.000 0.304 111 S C 1.266 175.884 174.600 0.030 0.000 1.099 111 S CA -0.692 57.596 58.200 0.147 0.000 1.003 111 S CB 1.214 64.521 63.200 0.178 0.000 1.092 111 S HN 0.307 nan 8.310 nan 0.000 0.525 112 V N 1.927 121.794 119.914 -0.079 0.000 2.809 112 V HA 0.039 4.159 4.120 -0.000 0.000 0.256 112 V C 0.428 176.567 176.094 0.076 0.000 1.080 112 V CA 1.002 63.286 62.300 -0.026 0.000 1.102 112 V CB -0.905 30.867 31.823 -0.086 0.000 0.705 112 V HN 0.771 nan 8.190 nan 0.000 0.475 113 Y N 0.881 121.145 120.300 -0.059 0.000 2.342 113 Y HA 0.621 5.171 4.550 0.000 0.000 0.338 113 Y C -0.604 175.302 175.900 0.011 0.000 0.965 113 Y CA -2.012 56.073 58.100 -0.025 0.000 1.159 113 Y CB 1.268 39.706 38.460 -0.036 0.000 1.157 113 Y HN -0.132 nan 8.280 nan 0.000 0.486 114 V N 7.561 127.366 119.914 -0.180 0.000 2.378 114 V HA 0.308 4.428 4.120 -0.000 0.000 0.288 114 V C -0.936 174.978 176.094 -0.301 0.000 1.016 114 V CA -0.704 61.464 62.300 -0.220 0.000 0.840 114 V CB 1.458 33.252 31.823 -0.049 0.000 0.994 114 V HN 0.804 nan 8.190 nan 0.000 0.431 115 D N 3.944 124.122 120.400 -0.369 0.000 2.272 115 D HA 0.739 5.379 4.640 -0.000 0.000 0.247 115 D C -0.599 175.603 176.300 -0.164 0.000 0.990 115 D CA -0.813 53.026 54.000 -0.268 0.000 0.931 115 D CB 1.678 42.276 40.800 -0.337 0.000 1.195 115 D HN 0.461 nan 8.370 nan 0.000 0.477 116 Q N -0.701 119.014 119.800 -0.141 0.000 2.426 116 Q HA 0.236 4.576 4.340 -0.000 0.000 0.278 116 Q C -1.293 174.674 176.000 -0.054 0.000 1.007 116 Q CA -0.854 54.928 55.803 -0.034 0.000 0.850 116 Q CB 2.199 30.973 28.738 0.061 0.000 1.427 116 Q HN 0.515 nan 8.270 nan 0.000 0.391 117 W N 2.623 124.020 121.300 0.161 0.000 2.290 117 W HA 0.146 4.806 4.660 0.000 0.000 0.408 117 W C -0.300 176.406 176.519 0.311 0.000 0.966 117 W CA -0.265 57.184 57.345 0.174 0.000 1.579 117 W CB 0.295 29.828 29.460 0.122 0.000 1.662 117 W HN 0.526 nan 8.180 nan 0.000 0.341 118 D N 4.345 124.971 120.400 0.377 0.000 2.365 118 D HA 0.111 4.751 4.640 -0.000 0.000 0.237 118 D C -0.033 176.457 176.300 0.318 0.000 1.190 118 D CA 0.129 54.277 54.000 0.247 0.000 0.867 118 D CB 0.453 41.324 40.800 0.118 0.000 1.050 118 D HN 0.320 nan 8.370 nan 0.000 0.491 119 W N 2.339 123.740 121.300 0.168 0.000 2.967 119 W HA 0.776 5.435 4.660 -0.000 0.000 0.342 119 W C -0.975 175.600 176.519 0.092 0.000 1.162 119 W CA -1.109 56.331 57.345 0.159 0.000 1.085 119 W CB 0.987 30.536 29.460 0.148 0.000 1.460 119 W HN 0.184 nan 8.180 nan 0.000 0.584 120 E N 1.093 121.462 120.200 0.281 0.000 2.431 120 E HA 0.387 4.737 4.350 -0.000 0.000 0.287 120 E C -1.798 174.904 176.600 0.170 0.000 1.032 120 E CA -0.407 56.005 56.400 0.020 0.000 0.839 120 E CB 2.069 31.724 29.700 -0.074 0.000 1.218 120 E HN 0.518 nan 8.360 nan 0.000 0.424 121 R N 2.771 123.353 120.500 0.136 0.000 2.626 121 R HA 0.565 4.905 4.340 -0.000 0.000 0.274 121 R C -1.460 174.877 176.300 0.061 0.000 1.031 121 R CA -0.775 55.404 56.100 0.132 0.000 0.898 121 R CB 1.773 32.225 30.300 0.255 0.000 1.222 121 R HN 0.378 nan 8.270 nan 0.000 0.455 122 V N 5.555 125.490 119.914 0.035 0.000 2.408 122 V HA 0.255 4.375 4.120 -0.000 0.000 0.267 122 V C 0.761 176.886 176.094 0.052 0.000 1.047 122 V CA -0.120 62.200 62.300 0.033 0.000 0.937 122 V CB 1.199 33.048 31.823 0.042 0.000 0.999 122 V HN 0.758 nan 8.190 nan 0.000 0.472 123 M N 3.468 123.095 119.600 0.045 0.000 2.228 123 M HA 0.411 4.891 4.480 -0.000 0.000 0.326 123 M C 1.050 177.372 176.300 0.036 0.000 1.122 123 M CA 0.496 55.821 55.300 0.043 0.000 1.161 123 M CB 0.746 33.370 32.600 0.041 0.000 1.437 123 M HN 0.749 nan 8.290 nan 0.000 0.465 124 G N 0.095 108.914 108.800 0.031 0.000 2.588 124 G HA2 0.155 4.115 3.960 -0.000 0.000 0.281 124 G HA3 0.155 4.115 3.960 -0.000 0.000 0.281 124 G C -0.740 174.172 174.900 0.021 0.000 1.236 124 G CA -0.673 44.442 45.100 0.026 0.000 0.969 124 G HN 0.653 nan 8.290 nan 0.000 0.504 125 D N -0.396 120.015 120.400 0.018 0.000 2.350 125 D HA 0.384 5.024 4.640 -0.000 0.000 0.249 125 D C 1.206 177.515 176.300 0.014 0.000 1.119 125 D CA 1.481 55.489 54.000 0.014 0.000 0.886 125 D CB 1.208 42.015 40.800 0.011 0.000 1.195 125 D HN 0.795 nan 8.370 nan 0.000 0.437 126 G N 2.743 111.551 108.800 0.014 0.000 2.136 126 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 126 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 126 G C 0.637 175.548 174.900 0.018 0.000 0.989 126 G CA -0.033 45.075 45.100 0.015 0.000 0.682 126 G HN 0.612 nan 8.290 nan 0.000 0.522 127 E N -0.785 119.427 120.200 0.021 0.000 2.498 127 E HA 0.117 4.467 4.350 -0.000 0.000 0.203 127 E C 1.317 177.936 176.600 0.031 0.000 1.013 127 E CA -0.571 55.843 56.400 0.023 0.000 0.927 127 E CB 0.453 30.166 29.700 0.022 0.000 1.012 127 E HN 0.328 nan 8.360 nan 0.000 0.482 128 R N 2.729 123.250 120.500 0.035 0.000 3.688 128 R HA 0.030 4.370 4.340 -0.000 0.000 0.194 128 R C -0.073 176.264 176.300 0.060 0.000 1.677 128 R CA 0.382 56.509 56.100 0.046 0.000 1.351 128 R CB -0.264 30.059 30.300 0.039 0.000 1.338 128 R HN 0.280 nan 8.270 nan 0.000 0.731 129 Q N -0.820 119.022 119.800 0.071 0.000 2.707 129 Q HA 0.139 4.479 4.340 -0.000 0.000 0.307 129 Q C -0.092 175.992 176.000 0.139 0.000 0.934 129 Q CA -0.905 54.963 55.803 0.109 0.000 0.753 129 Q CB 0.317 29.109 28.738 0.091 0.000 1.478 129 Q HN 0.134 nan 8.270 nan 0.000 0.458 130 F N 1.751 121.719 119.950 0.030 0.000 2.206 130 F HA -0.126 4.401 4.527 0.000 0.000 0.298 130 F C 2.212 177.993 175.800 -0.031 0.000 1.090 130 F CA 2.095 60.111 58.000 0.027 0.000 1.323 130 F CB 0.055 39.081 39.000 0.043 0.000 1.028 130 F HN 0.721 nan 8.300 nan 0.000 0.492 131 S N -0.873 114.840 115.700 0.022 0.000 2.402 131 S HA -0.257 4.213 4.470 -0.000 0.000 0.233 131 S C 1.911 176.388 174.600 -0.206 0.000 1.030 131 S CA 1.888 60.014 58.200 -0.123 0.000 1.003 131 S CB -1.443 61.756 63.200 -0.003 0.000 0.813 131 S HN 0.479 nan 8.310 nan 0.000 0.477 132 T N 2.434 116.911 114.554 -0.130 0.000 2.777 132 T HA 0.074 4.424 4.350 -0.000 0.000 0.266 132 T C 1.661 176.261 174.700 -0.167 0.000 1.040 132 T CA 1.281 63.318 62.100 -0.105 0.000 1.141 132 T CB -0.544 68.305 68.868 -0.031 0.000 0.868 132 T HN 0.334 nan 8.240 nan 0.000 0.444 133 L N 1.252 122.331 121.223 -0.239 0.000 2.083 133 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 133 L C 2.289 178.855 176.870 -0.506 0.000 1.083 133 L CA 1.800 56.467 54.840 -0.288 0.000 0.752 133 L CB -0.414 41.516 42.059 -0.215 0.000 0.899 133 L HN 0.096 nan 8.230 nan 0.000 0.433 134 K N -0.817 119.103 120.400 -0.800 0.000 2.001 134 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 134 K C 2.104 178.449 176.600 -0.425 0.000 1.048 134 K CA 1.729 57.453 56.287 -0.938 0.000 0.932 134 K CB -0.208 31.616 32.500 -1.127 0.000 0.715 134 K HN 0.530 nan 8.250 nan 0.000 0.437 135 S N -0.723 114.805 115.700 -0.287 0.000 2.414 135 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 135 S C 1.947 176.490 174.600 -0.096 0.000 1.022 135 S CA 1.199 59.318 58.200 -0.135 0.000 0.958 135 S CB -0.439 62.699 63.200 -0.103 0.000 0.797 135 S HN 0.288 nan 8.310 nan 0.000 0.493 136 T N 2.721 117.206 114.554 -0.115 0.000 2.720 136 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 136 T C 1.812 176.455 174.700 -0.094 0.000 1.037 136 T CA 1.607 63.655 62.100 -0.086 0.000 1.144 136 T CB -0.570 68.283 68.868 -0.026 0.000 0.864 136 T HN 0.300 nan 8.240 nan 0.000 0.444 137 V N 1.189 121.025 119.914 -0.131 0.000 2.626 137 V HA -0.104 4.016 4.120 -0.000 0.000 0.252 137 V C 2.386 178.494 176.094 0.023 0.000 1.067 137 V CA 1.408 63.631 62.300 -0.129 0.000 1.081 137 V CB -0.553 31.020 31.823 -0.416 0.000 0.686 137 V HN 0.538 nan 8.190 nan 0.000 0.468 138 E N 0.346 120.584 120.200 0.063 0.000 2.106 138 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 138 E C 2.334 178.998 176.600 0.107 0.000 0.984 138 E CA 1.249 57.725 56.400 0.128 0.000 0.806 138 E CB -0.239 29.521 29.700 0.100 0.000 0.750 138 E HN 0.613 nan 8.360 nan 0.000 0.458 139 A N 0.978 123.807 122.820 0.015 0.000 1.897 139 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 139 A C 2.121 179.674 177.584 -0.051 0.000 1.181 139 A CA 0.706 52.722 52.037 -0.036 0.000 0.620 139 A CB -0.412 18.532 19.000 -0.092 0.000 0.821 139 A HN 0.120 nan 8.150 nan 0.000 0.443 140 I N -1.417 119.120 120.570 -0.054 0.000 2.179 140 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 140 I C 2.539 178.722 176.117 0.110 0.000 1.088 140 I CA 1.496 62.780 61.300 -0.025 0.000 1.357 140 I CB -0.326 37.657 38.000 -0.028 0.000 1.051 140 I HN 0.750 nan 8.210 nan 0.000 0.409 141 W N 1.890 123.158 121.300 -0.053 0.000 2.402 141 W HA -0.162 4.498 4.660 -0.000 0.000 0.286 141 W C 2.251 178.740 176.519 -0.049 0.000 1.221 141 W CA 1.302 58.616 57.345 -0.053 0.000 1.257 141 W CB 0.114 29.540 29.460 -0.058 0.000 1.120 141 W HN 0.112 nan 8.180 nan 0.000 0.551 142 A N 0.485 123.296 122.820 -0.015 0.000 2.167 142 A HA 0.104 4.424 4.320 -0.000 0.000 0.214 142 A C 2.128 179.628 177.584 -0.141 0.000 1.151 142 A CA 1.454 53.419 52.037 -0.120 0.000 0.735 142 A CB -1.119 17.868 19.000 -0.022 0.000 0.802 142 A HN 0.325 nan 8.150 nan 0.000 0.467 143 G N 0.033 108.779 108.800 -0.089 0.000 2.411 143 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.213 143 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.213 143 G C 1.445 176.353 174.900 0.013 0.000 1.166 143 G CA 0.770 45.862 45.100 -0.014 0.000 0.802 143 G HN 0.414 nan 8.290 nan 0.000 0.533 144 I N 0.553 121.033 120.570 -0.150 0.000 2.248 144 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 144 I C 2.578 178.401 176.117 -0.489 0.000 1.107 144 I CA 1.030 62.058 61.300 -0.454 0.000 1.373 144 I CB -0.073 37.574 38.000 -0.589 0.000 1.055 144 I HN 0.044 nan 8.210 nan 0.000 0.418 145 K N 0.737 120.798 120.400 -0.565 0.000 2.228 145 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 145 K C 2.105 178.564 176.600 -0.235 0.000 1.051 145 K CA 1.188 57.184 56.287 -0.486 0.000 0.960 145 K CB -0.232 31.958 32.500 -0.516 0.000 0.743 145 K HN 0.287 nan 8.250 nan 0.000 0.458 146 A N 0.659 123.393 122.820 -0.143 0.000 1.970 146 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 146 A C 2.118 179.739 177.584 0.063 0.000 1.170 146 A CA 1.582 53.610 52.037 -0.015 0.000 0.645 146 A CB -0.525 18.491 19.000 0.027 0.000 0.816 146 A HN 0.237 nan 8.150 nan 0.000 0.447 147 T N -0.667 113.938 114.554 0.084 0.000 2.985 147 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 147 T C 1.756 176.444 174.700 -0.019 0.000 1.076 147 T CA 1.131 63.301 62.100 0.116 0.000 1.135 147 T CB -0.022 68.966 68.868 0.199 0.000 0.890 147 T HN 0.662 nan 8.240 nan 0.000 0.480 148 E N 1.151 121.301 120.200 -0.084 0.000 2.072 148 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 148 E C 2.395 178.974 176.600 -0.035 0.000 0.982 148 E CA 0.842 57.197 56.400 -0.075 0.000 0.803 148 E CB -0.127 29.463 29.700 -0.183 0.000 0.755 148 E HN 0.461 nan 8.360 nan 0.000 0.453 149 A N 1.061 123.845 122.820 -0.061 0.000 1.972 149 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 149 A C 2.287 179.843 177.584 -0.047 0.000 1.169 149 A CA 1.645 53.654 52.037 -0.046 0.000 0.635 149 A CB -0.473 18.498 19.000 -0.049 0.000 0.810 149 A HN 0.382 nan 8.150 nan 0.000 0.446 150 A N -0.859 121.915 122.820 -0.076 0.000 1.970 150 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 150 A C 2.126 179.745 177.584 0.059 0.000 1.170 150 A CA 1.342 53.326 52.037 -0.088 0.000 0.645 150 A CB -0.595 18.129 19.000 -0.460 0.000 0.816 150 A HN 0.314 nan 8.150 nan 0.000 0.447 151 V N -0.204 119.809 119.914 0.166 0.000 2.515 151 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 151 V C 2.831 178.992 176.094 0.111 0.000 1.058 151 V CA 2.193 64.651 62.300 0.263 0.000 1.064 151 V CB -0.416 31.581 31.823 0.291 0.000 0.675 151 V HN 0.690 nan 8.190 nan 0.000 0.461 152 S N -0.037 115.690 115.700 0.045 0.000 2.355 152 S HA -0.258 4.212 4.470 -0.000 0.000 0.222 152 S C 2.109 176.675 174.600 -0.056 0.000 1.031 152 S CA 1.928 60.136 58.200 0.014 0.000 0.993 152 S CB -0.316 62.891 63.200 0.011 0.000 0.859 152 S HN 0.759 nan 8.310 nan 0.000 0.453 153 E N -0.316 119.828 120.200 -0.094 0.000 2.274 153 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 153 E C 1.801 178.254 176.600 -0.245 0.000 0.996 153 E CA 0.909 57.230 56.400 -0.131 0.000 0.840 153 E CB -0.064 29.574 29.700 -0.104 0.000 0.772 153 E HN 0.508 nan 8.360 nan 0.000 0.491 154 E N -0.362 119.585 120.200 -0.422 0.000 2.045 154 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 154 E C 1.412 177.553 176.600 -0.765 0.000 0.968 154 E CA 0.785 56.699 56.400 -0.809 0.000 0.813 154 E CB -0.024 28.723 29.700 -1.588 0.000 0.780 154 E HN 0.322 nan 8.360 nan 0.000 0.455 155 F N -0.683 119.158 119.950 -0.182 0.000 2.678 155 F HA 0.333 4.860 4.527 -0.000 0.000 0.305 155 F C 1.327 177.079 175.800 -0.079 0.000 1.090 155 F CA 0.442 58.366 58.000 -0.127 0.000 1.272 155 F CB 0.714 39.645 39.000 -0.115 0.000 1.060 155 F HN 0.099 nan 8.300 nan 0.000 0.576 156 G N 1.432 110.258 108.800 0.042 0.000 2.160 156 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 156 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 156 G C -0.104 174.819 174.900 0.039 0.000 1.022 156 G CA -0.293 44.822 45.100 0.025 0.000 0.741 156 G HN 0.270 nan 8.290 nan 0.000 0.508 157 L N 0.593 121.855 121.223 0.064 0.000 2.305 157 L HA 0.669 5.009 4.340 -0.000 0.000 0.281 157 L C 1.119 178.018 176.870 0.048 0.000 1.085 157 L CA -0.239 54.629 54.840 0.045 0.000 0.813 157 L CB 1.429 43.523 42.059 0.058 0.000 1.157 157 L HN 0.349 nan 8.230 nan 0.000 0.436 158 A N 5.153 127.991 122.820 0.030 0.000 2.440 158 A HA 0.537 4.857 4.320 -0.000 0.000 0.251 158 A C -2.241 175.415 177.584 0.120 0.000 1.089 158 A CA -1.076 50.990 52.037 0.048 0.000 0.779 158 A CB -0.352 18.662 19.000 0.023 0.000 1.022 158 A HN 0.456 nan 8.150 nan 0.000 0.492 159 P HA 0.371 nan 4.420 nan 0.000 0.272 159 P C -0.079 177.427 177.300 0.344 0.000 1.230 159 P CA 0.057 63.285 63.100 0.214 0.000 0.788 159 P CB 0.252 32.000 31.700 0.079 0.000 0.949 160 F N -1.448 118.504 119.950 0.004 0.000 2.897 160 F HA 0.338 4.865 4.527 -0.000 0.000 0.377 160 F C -0.282 175.563 175.800 0.074 0.000 0.917 160 F CA -0.342 57.681 58.000 0.038 0.000 1.079 160 F CB -0.760 38.264 39.000 0.040 0.000 1.068 160 F HN -0.073 nan 8.300 nan 0.000 0.581 161 L N 3.721 124.687 121.223 -0.429 0.000 2.461 161 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 161 L C -2.016 174.876 176.870 0.037 0.000 1.197 161 L CA -1.622 53.067 54.840 -0.251 0.000 0.836 161 L CB 0.022 41.833 42.059 -0.414 0.000 1.105 161 L HN -0.164 nan 8.230 nan 0.000 0.477 162 P HA 0.007 nan 4.420 nan 0.000 0.270 162 P C -0.032 177.458 177.300 0.316 0.000 1.223 162 P CA -0.259 62.964 63.100 0.207 0.000 0.785 162 P CB 0.581 32.347 31.700 0.111 0.000 0.923 163 D N 0.207 120.717 120.400 0.184 0.000 2.144 163 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 163 D C 0.198 176.721 176.300 0.371 0.000 0.978 163 D CA 1.501 55.622 54.000 0.201 0.000 0.833 163 D CB 0.359 41.216 40.800 0.096 0.000 0.961 163 D HN 0.546 nan 8.370 nan 0.000 0.470 164 Q N 0.304 120.191 119.800 0.145 0.000 2.337 164 Q HA 0.506 4.846 4.340 -0.000 0.000 0.266 164 Q C -0.537 175.130 176.000 -0.554 0.000 1.023 164 Q CA -0.578 55.169 55.803 -0.093 0.000 0.829 164 Q CB 3.063 31.693 28.738 -0.179 0.000 1.306 164 Q HN 0.068 nan 8.270 nan 0.000 0.449 165 I N 1.071 121.082 120.570 -0.933 0.000 2.764 165 I HA 0.158 4.328 4.170 -0.000 0.000 0.294 165 I C -0.716 174.980 176.117 -0.702 0.000 1.045 165 I CA -0.125 60.522 61.300 -1.088 0.000 1.340 165 I CB 0.613 37.879 38.000 -1.223 0.000 1.436 165 I HN 0.629 nan 8.210 nan 0.000 0.567 166 H N 5.081 123.797 119.070 -0.589 0.000 2.524 166 H HA 0.422 4.978 4.556 -0.000 0.000 0.353 166 H C -1.414 173.612 175.328 -0.503 0.000 1.136 166 H CA -0.685 55.134 56.048 -0.381 0.000 1.193 166 H CB 1.504 31.164 29.762 -0.170 0.000 1.558 166 H HN 0.354 nan 8.280 nan 0.000 0.515 167 F N 2.550 122.651 119.950 0.250 0.000 2.347 167 F HA 0.373 4.900 4.527 -0.000 0.000 0.366 167 F C -0.578 175.332 175.800 0.183 0.000 1.107 167 F CA -0.678 57.492 58.000 0.284 0.000 1.058 167 F CB 0.999 40.249 39.000 0.417 0.000 1.236 167 F HN 0.138 nan 8.300 nan 0.000 0.456 168 V N 3.309 123.350 119.914 0.210 0.000 2.525 168 V HA 0.219 4.339 4.120 -0.000 0.000 0.299 168 V C -0.130 175.998 176.094 0.057 0.000 1.034 168 V CA -0.873 61.493 62.300 0.110 0.000 0.863 168 V CB 1.396 33.238 31.823 0.031 0.000 0.999 168 V HN 0.630 nan 8.190 nan 0.000 0.423 169 H N 3.066 122.123 119.070 -0.022 0.000 2.707 169 H HA 0.097 4.653 4.556 0.000 0.000 0.359 169 H C 1.392 176.600 175.328 -0.200 0.000 1.113 169 H CA 0.748 56.725 56.048 -0.117 0.000 1.422 169 H CB 1.792 31.425 29.762 -0.215 0.000 1.443 169 H HN 0.767 nan 8.280 nan 0.000 0.591 170 S N 2.615 118.110 115.700 -0.342 0.000 2.500 170 S HA -0.195 4.275 4.470 -0.000 0.000 0.239 170 S C 1.727 176.308 174.600 -0.031 0.000 0.989 170 S CA 1.063 59.107 58.200 -0.260 0.000 0.951 170 S CB 0.068 63.028 63.200 -0.399 0.000 0.759 170 S HN 0.629 nan 8.310 nan 0.000 0.523 171 Q N 1.717 121.583 119.800 0.110 0.000 2.163 171 Q HA 0.053 4.393 4.340 -0.000 0.000 0.198 171 Q C 1.848 177.797 176.000 -0.086 0.000 0.954 171 Q CA 1.399 57.161 55.803 -0.068 0.000 0.851 171 Q CB -0.356 28.123 28.738 -0.432 0.000 0.928 171 Q HN 0.718 nan 8.270 nan 0.000 0.459 172 E N -0.073 120.066 120.200 -0.102 0.000 2.204 172 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 172 E C 1.841 178.438 176.600 -0.004 0.000 0.989 172 E CA 0.766 57.143 56.400 -0.039 0.000 0.824 172 E CB -0.053 29.640 29.700 -0.010 0.000 0.756 172 E HN 0.384 nan 8.360 nan 0.000 0.477 173 L N 0.435 121.677 121.223 0.032 0.000 2.046 173 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 173 L C 2.350 179.300 176.870 0.133 0.000 1.077 173 L CA 0.597 55.519 54.840 0.138 0.000 0.747 173 L CB -0.300 41.823 42.059 0.106 0.000 0.896 173 L HN 0.230 nan 8.230 nan 0.000 0.432 174 L N -0.041 121.228 121.223 0.077 0.000 2.131 174 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 174 L C 2.760 179.650 176.870 0.032 0.000 1.092 174 L CA 2.063 56.945 54.840 0.070 0.000 0.759 174 L CB -0.863 41.231 42.059 0.058 0.000 0.903 174 L HN 0.348 nan 8.230 nan 0.000 0.435 175 S N -2.291 113.408 115.700 -0.002 0.000 2.470 175 S HA -0.005 4.465 4.470 -0.000 0.000 0.222 175 S C 2.065 176.601 174.600 -0.108 0.000 1.024 175 S CA -0.071 58.108 58.200 -0.035 0.000 0.931 175 S CB -0.025 63.160 63.200 -0.025 0.000 0.791 175 S HN 0.294 nan 8.310 nan 0.000 0.513 176 R N 0.071 120.460 120.500 -0.185 0.000 2.062 176 R HA 0.162 4.502 4.340 -0.000 0.000 0.226 176 R C -0.121 175.804 176.300 -0.624 0.000 1.125 176 R CA 1.041 56.841 56.100 -0.500 0.000 0.966 176 R CB -0.075 29.779 30.300 -0.744 0.000 0.861 176 R HN 0.469 nan 8.270 nan 0.000 0.433 177 Y N -0.396 119.906 120.300 0.003 0.000 2.658 177 Y HA 0.307 4.857 4.550 0.000 0.000 0.362 177 Y C -2.007 173.902 175.900 0.015 0.000 1.017 177 Y CA -2.481 55.624 58.100 0.008 0.000 1.134 177 Y CB 1.335 39.802 38.460 0.011 0.000 1.144 177 Y HN 0.065 nan 8.280 nan 0.000 0.655 178 P HA 0.015 nan 4.420 nan 0.000 0.255 178 P C 0.440 177.778 177.300 0.064 0.000 1.248 178 P CA 0.756 63.894 63.100 0.062 0.000 0.807 178 P CB 0.478 32.191 31.700 0.022 0.000 1.150 179 D N -0.990 119.454 120.400 0.074 0.000 2.349 179 D HA 0.064 4.704 4.640 -0.000 0.000 0.214 179 D C 0.444 176.779 176.300 0.059 0.000 1.063 179 D CA 0.128 54.162 54.000 0.058 0.000 0.847 179 D CB 0.180 41.009 40.800 0.049 0.000 0.933 179 D HN 0.205 nan 8.370 nan 0.000 0.513 180 L N 1.869 123.139 121.223 0.078 0.000 2.330 180 L HA 0.254 4.594 4.340 -0.000 0.000 0.271 180 L C 0.576 177.479 176.870 0.055 0.000 1.013 180 L CA -1.129 53.749 54.840 0.062 0.000 0.816 180 L CB 1.938 44.038 42.059 0.070 0.000 1.287 180 L HN -0.086 nan 8.230 nan 0.000 0.435 181 D N 1.361 121.776 120.400 0.026 0.000 2.414 181 D HA 0.086 4.726 4.640 -0.000 0.000 0.259 181 D C 0.832 177.143 176.300 0.018 0.000 1.269 181 D CA -0.165 53.840 54.000 0.008 0.000 1.028 181 D CB 1.082 41.866 40.800 -0.026 0.000 1.093 181 D HN 0.545 nan 8.370 nan 0.000 0.545 182 A N -0.083 122.728 122.820 -0.015 0.000 1.930 182 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 182 A C 2.077 179.659 177.584 -0.004 0.000 1.175 182 A CA 2.305 54.334 52.037 -0.013 0.000 0.627 182 A CB -0.662 18.186 19.000 -0.254 0.000 0.815 182 A HN 0.657 nan 8.150 nan 0.000 0.443 183 K N 0.094 120.466 120.400 -0.046 0.000 2.002 183 K HA -0.053 4.267 4.320 -0.000 0.000 0.209 183 K C 1.840 178.441 176.600 0.003 0.000 1.048 183 K CA 2.125 58.399 56.287 -0.021 0.000 0.930 183 K CB -1.086 31.395 32.500 -0.032 0.000 0.714 183 K HN 0.228 nan 8.250 nan 0.000 0.438 184 G N -0.141 108.658 108.800 -0.003 0.000 2.509 184 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 184 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 184 G C 1.434 176.301 174.900 -0.055 0.000 1.124 184 G CA 0.507 45.599 45.100 -0.012 0.000 0.776 184 G HN 0.317 nan 8.290 nan 0.000 0.547 185 R N -0.435 120.052 120.500 -0.021 0.000 2.156 185 R HA 0.152 4.492 4.340 -0.000 0.000 0.207 185 R C 2.290 178.556 176.300 -0.056 0.000 1.040 185 R CA 0.358 56.428 56.100 -0.051 0.000 1.013 185 R CB -0.035 30.324 30.300 0.098 0.000 0.931 185 R HN 0.357 nan 8.270 nan 0.000 0.465 186 E N 0.701 120.931 120.200 0.050 0.000 2.058 186 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 186 E C 2.012 178.627 176.600 0.024 0.000 0.997 186 E CA 1.303 57.741 56.400 0.062 0.000 0.801 186 E CB 0.038 29.798 29.700 0.100 0.000 0.746 186 E HN 0.133 nan 8.360 nan 0.000 0.450 187 R N 0.146 120.657 120.500 0.020 0.000 2.119 187 R HA -0.013 4.327 4.340 -0.000 0.000 0.222 187 R C 2.034 178.358 176.300 0.040 0.000 1.088 187 R CA 1.108 57.267 56.100 0.099 0.000 0.984 187 R CB -0.023 30.343 30.300 0.110 0.000 0.884 187 R HN 0.104 nan 8.270 nan 0.000 0.447 188 A N 0.671 123.379 122.820 -0.186 0.000 1.930 188 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 188 A C 1.967 179.327 177.584 -0.373 0.000 1.176 188 A CA 0.782 52.593 52.037 -0.376 0.000 0.632 188 A CB -0.358 18.200 19.000 -0.738 0.000 0.819 188 A HN 0.357 nan 8.150 nan 0.000 0.445 189 I N 0.019 120.380 120.570 -0.349 0.000 2.286 189 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 189 I C 2.559 178.664 176.117 -0.020 0.000 1.115 189 I CA 1.235 62.467 61.300 -0.113 0.000 1.392 189 I CB -0.281 37.704 38.000 -0.025 0.000 1.065 189 I HN 0.291 nan 8.210 nan 0.000 0.418 190 A N -0.030 122.810 122.820 0.035 0.000 1.873 190 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 190 A C 2.392 180.049 177.584 0.121 0.000 1.186 190 A CA 1.882 54.021 52.037 0.169 0.000 0.616 190 A CB -0.678 18.516 19.000 0.323 0.000 0.823 190 A HN 0.417 nan 8.150 nan 0.000 0.442 191 K N -0.224 120.113 120.400 -0.105 0.000 2.147 191 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 191 K C 1.300 177.639 176.600 -0.435 0.000 1.049 191 K CA 1.963 57.788 56.287 -0.770 0.000 0.936 191 K CB -0.259 31.673 32.500 -0.948 0.000 0.722 191 K HN 0.463 nan 8.250 nan 0.000 0.446 192 D N -0.916 119.362 120.400 -0.203 0.000 2.183 192 D HA -0.031 4.609 4.640 -0.000 0.000 0.205 192 D C 1.147 177.428 176.300 -0.033 0.000 0.962 192 D CA 0.664 54.606 54.000 -0.096 0.000 0.849 192 D CB 0.305 41.110 40.800 0.009 0.000 0.978 192 D HN 0.075 nan 8.370 nan 0.000 0.488 193 L N -1.545 119.684 121.223 0.010 0.000 2.470 193 L HA 0.351 4.691 4.340 -0.000 0.000 0.219 193 L C 2.048 178.984 176.870 0.110 0.000 1.071 193 L CA 1.186 56.093 54.840 0.112 0.000 0.850 193 L CB -0.371 41.786 42.059 0.163 0.000 1.040 193 L HN 0.249 nan 8.230 nan 0.000 0.475 194 G N -0.151 108.696 108.800 0.079 0.000 2.498 194 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.229 194 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.229 194 G C 0.512 175.483 174.900 0.118 0.000 1.156 194 G CA 0.364 45.543 45.100 0.131 0.000 0.680 194 G HN 0.820 nan 8.290 nan 0.000 0.512 195 A N -0.380 122.432 122.820 -0.012 0.000 2.611 195 A HA 0.758 5.078 4.320 -0.000 0.000 0.282 195 A C -0.445 176.989 177.584 -0.250 0.000 1.114 195 A CA 0.329 52.242 52.037 -0.205 0.000 0.800 195 A CB 1.210 19.864 19.000 -0.576 0.000 1.325 195 A HN 1.873 nan 8.150 nan 0.000 0.411 196 V N -0.199 119.630 119.914 -0.141 0.000 2.555 196 V HA 0.776 4.896 4.120 -0.000 0.000 0.302 196 V C -0.461 175.552 176.094 -0.135 0.000 1.038 196 V CA -0.847 61.377 62.300 -0.128 0.000 0.887 196 V CB 1.416 33.209 31.823 -0.049 0.000 0.991 196 V HN 0.806 nan 8.190 nan 0.000 0.434 197 F N 5.166 124.910 119.950 -0.344 0.000 2.368 197 F HA 0.621 5.147 4.527 -0.000 0.000 0.362 197 F C -0.254 175.517 175.800 -0.049 0.000 1.137 197 F CA -1.095 56.786 58.000 -0.199 0.000 1.161 197 F CB 1.043 39.875 39.000 -0.281 0.000 1.265 197 F HN 0.535 nan 8.300 nan 0.000 0.530 198 L N 7.412 128.311 121.223 -0.540 0.000 2.325 198 L HA 0.343 4.683 4.340 -0.000 0.000 0.284 198 L C -0.603 175.916 176.870 -0.584 0.000 1.089 198 L CA -0.010 54.568 54.840 -0.438 0.000 0.836 198 L CB 0.504 42.341 42.059 -0.369 0.000 1.184 198 L HN 0.369 nan 8.230 nan 0.000 0.444 199 V N 3.953 123.649 119.914 -0.364 0.000 2.686 199 V HA 0.618 4.738 4.120 -0.000 0.000 0.295 199 V C 0.884 176.671 176.094 -0.511 0.000 1.057 199 V CA -0.084 62.068 62.300 -0.247 0.000 1.012 199 V CB 0.974 32.893 31.823 0.161 0.000 1.006 199 V HN 0.953 nan 8.190 nan 0.000 0.477 200 G N 4.131 112.780 108.800 -0.252 0.000 2.546 200 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.285 200 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.285 200 G C -0.835 173.981 174.900 -0.140 0.000 1.105 200 G CA -0.311 44.672 45.100 -0.196 0.000 1.189 200 G HN 0.598 nan 8.290 nan 0.000 0.534 201 I N 0.779 121.321 120.570 -0.046 0.000 2.382 201 I HA 0.664 4.834 4.170 -0.000 0.000 0.286 201 I C 1.200 177.187 176.117 -0.216 0.000 1.002 201 I CA 0.761 62.017 61.300 -0.073 0.000 1.135 201 I CB 1.666 39.642 38.000 -0.041 0.000 1.288 201 I HN 0.917 nan 8.210 nan 0.000 0.448 202 G N 3.879 112.448 108.800 -0.386 0.000 2.901 202 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.194 202 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.194 202 G C 0.473 174.800 174.900 -0.955 0.000 1.020 202 G CA -0.304 44.164 45.100 -1.053 0.000 0.787 202 G HN 0.888 nan 8.290 nan 0.000 0.477 203 G N 0.472 109.147 108.800 -0.208 0.000 2.507 203 G HA2 0.555 4.515 3.960 -0.000 0.000 0.271 203 G HA3 0.555 4.515 3.960 -0.000 0.000 0.271 203 G C -0.269 174.655 174.900 0.039 0.000 1.189 203 G CA -0.349 44.818 45.100 0.111 0.000 0.859 203 G HN 0.314 nan 8.290 nan 0.000 0.542 204 K N 0.077 120.526 120.400 0.081 0.000 2.270 204 K HA 0.427 4.747 4.320 -0.000 0.000 0.276 204 K C 0.051 176.695 176.600 0.073 0.000 1.023 204 K CA -0.389 55.927 56.287 0.049 0.000 0.955 204 K CB 1.080 33.599 32.500 0.031 0.000 0.975 204 K HN 0.107 nan 8.250 nan 0.000 0.471 205 L N 0.201 121.456 121.223 0.053 0.000 2.935 205 L HA 0.336 4.676 4.340 -0.000 0.000 0.214 205 L C 1.653 178.540 176.870 0.029 0.000 1.574 205 L CA 0.087 54.965 54.840 0.063 0.000 1.628 205 L CB -0.155 41.951 42.059 0.078 0.000 2.455 205 L HN 0.686 nan 8.230 nan 0.000 0.578 206 S N -0.643 115.075 115.700 0.029 0.000 2.348 206 S HA -0.130 4.340 4.470 -0.000 0.000 0.221 206 S C 0.308 174.899 174.600 -0.016 0.000 1.033 206 S CA 1.151 59.359 58.200 0.014 0.000 1.010 206 S CB -0.665 62.549 63.200 0.024 0.000 0.891 206 S HN 0.844 nan 8.310 nan 0.000 0.442 207 D N 0.363 120.751 120.400 -0.020 0.000 2.111 207 D HA 0.206 4.846 4.640 -0.000 0.000 0.247 207 D C 1.408 177.560 176.300 -0.247 0.000 1.266 207 D CA 0.483 54.432 54.000 -0.085 0.000 0.959 207 D CB -0.451 40.353 40.800 0.006 0.000 1.258 207 D HN 0.143 nan 8.370 nan 0.000 0.534 208 G N -2.579 105.845 108.800 -0.626 0.000 2.813 208 G HA2 0.051 4.011 3.960 -0.000 0.000 0.209 208 G HA3 0.051 4.011 3.960 -0.000 0.000 0.209 208 G C -0.185 174.312 174.900 -0.672 0.000 1.150 208 G CA 0.346 45.007 45.100 -0.731 0.000 0.785 208 G HN 0.550 nan 8.290 nan 0.000 0.535 209 H N -1.359 117.713 119.070 0.003 0.000 2.834 209 H HA 0.691 5.247 4.556 -0.000 0.000 0.369 209 H C -0.631 174.687 175.328 -0.015 0.000 1.174 209 H CA -1.237 54.801 56.048 -0.015 0.000 1.165 209 H CB 1.129 30.875 29.762 -0.026 0.000 1.820 209 H HN 0.005 nan 8.280 nan 0.000 0.558 210 R N -0.382 120.162 120.500 0.072 0.000 2.410 210 R HA 0.176 4.516 4.340 -0.000 0.000 0.288 210 R C 0.694 176.999 176.300 0.007 0.000 1.051 210 R CA -0.687 55.411 56.100 -0.003 0.000 1.021 210 R CB -0.031 30.190 30.300 -0.131 0.000 1.032 210 R HN 0.765 nan 8.270 nan 0.000 0.481 211 H N -0.128 118.911 119.070 -0.051 0.000 2.353 211 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 211 H C -0.270 175.010 175.328 -0.081 0.000 1.103 211 H CA 2.222 58.238 56.048 -0.053 0.000 1.293 211 H CB 0.233 29.953 29.762 -0.070 0.000 1.372 211 H HN 0.656 nan 8.280 nan 0.000 0.501 212 D N -1.946 118.329 120.400 -0.207 0.000 2.623 212 D HA 0.196 4.836 4.640 -0.000 0.000 0.241 212 D C -1.111 175.055 176.300 -0.223 0.000 1.241 212 D CA -0.251 53.603 54.000 -0.243 0.000 0.788 212 D CB 1.519 42.170 40.800 -0.249 0.000 1.413 212 D HN 0.018 nan 8.370 nan 0.000 0.429 213 V N 1.647 121.434 119.914 -0.211 0.000 2.872 213 V HA 0.452 4.572 4.120 -0.000 0.000 0.307 213 V C 0.492 176.425 176.094 -0.269 0.000 1.072 213 V CA 0.325 62.483 62.300 -0.237 0.000 1.148 213 V CB 0.837 32.560 31.823 -0.166 0.000 0.954 213 V HN 0.581 nan 8.190 nan 0.000 0.490 214 R N 1.934 122.215 120.500 -0.365 0.000 2.643 214 R HA 0.662 5.002 4.340 -0.000 0.000 0.269 214 R C -0.626 175.536 176.300 -0.231 0.000 1.037 214 R CA 0.099 55.996 56.100 -0.337 0.000 0.894 214 R CB 1.648 31.622 30.300 -0.544 0.000 1.238 214 R HN 1.003 nan 8.270 nan 0.000 0.459 215 A N 4.098 126.824 122.820 -0.157 0.000 2.445 215 A HA 0.362 4.682 4.320 -0.000 0.000 0.242 215 A C -1.836 175.790 177.584 0.069 0.000 1.075 215 A CA -1.012 50.957 52.037 -0.113 0.000 0.777 215 A CB 0.080 18.912 19.000 -0.280 0.000 1.013 215 A HN 0.695 nan 8.150 nan 0.000 0.493 216 P HA -0.057 nan 4.420 nan 0.000 0.218 216 P C 0.225 177.557 177.300 0.052 0.000 1.152 216 P CA 1.367 64.593 63.100 0.210 0.000 0.826 216 P CB -0.068 31.732 31.700 0.166 0.000 0.790 217 D N -1.844 118.588 120.400 0.053 0.000 2.349 217 D HA -0.104 4.536 4.640 -0.000 0.000 0.224 217 D C 1.104 177.590 176.300 0.310 0.000 1.029 217 D CA 0.541 54.688 54.000 0.245 0.000 0.879 217 D CB -0.814 40.212 40.800 0.376 0.000 0.906 217 D HN 0.362 nan 8.370 nan 0.000 0.528 218 Y N -2.604 117.785 120.300 0.149 0.000 2.856 218 Y HA 0.331 4.881 4.550 0.000 0.000 0.252 218 Y C 0.145 176.116 175.900 0.117 0.000 1.145 218 Y CA -0.879 57.294 58.100 0.123 0.000 1.204 218 Y CB -0.088 38.378 38.460 0.010 0.000 1.403 218 Y HN -0.308 nan 8.280 nan 0.000 0.462 219 D N 2.770 123.270 120.400 0.166 0.000 2.345 219 D HA 0.084 4.724 4.640 -0.000 0.000 0.247 219 D C -1.022 175.335 176.300 0.095 0.000 1.108 219 D CA 0.207 54.340 54.000 0.221 0.000 0.894 219 D CB 1.039 42.015 40.800 0.293 0.000 1.203 219 D HN 0.268 nan 8.370 nan 0.000 0.430 220 D N 2.928 123.386 120.400 0.098 0.000 2.347 220 D HA 0.061 4.701 4.640 -0.000 0.000 0.235 220 D C 0.243 176.617 176.300 0.122 0.000 1.149 220 D CA -0.521 53.471 54.000 -0.015 0.000 0.850 220 D CB 0.314 41.137 40.800 0.038 0.000 1.061 220 D HN 0.520 nan 8.370 nan 0.000 0.487 221 W N 3.155 124.507 121.300 0.087 0.000 2.702 221 W HA 0.158 4.818 4.660 -0.000 0.000 0.369 221 W C 0.205 176.793 176.519 0.114 0.000 0.987 221 W CA -0.394 57.004 57.345 0.088 0.000 1.702 221 W CB -0.895 28.592 29.460 0.045 0.000 1.138 221 W HN 0.402 nan 8.180 nan 0.000 0.552 222 S N -0.289 115.467 115.700 0.094 0.000 2.666 222 S HA 0.166 4.636 4.470 -0.000 0.000 0.239 222 S C 0.221 174.899 174.600 0.129 0.000 1.031 222 S CA 0.013 58.305 58.200 0.154 0.000 1.015 222 S CB 0.048 63.279 63.200 0.052 0.000 0.981 222 S HN -0.070 nan 8.310 nan 0.000 0.547 223 T N 5.536 120.149 114.554 0.099 0.000 2.771 223 T HA 0.495 4.845 4.350 -0.000 0.000 0.291 223 T C -2.955 171.808 174.700 0.105 0.000 0.954 223 T CA -1.354 60.790 62.100 0.074 0.000 1.045 223 T CB 1.255 70.155 68.868 0.054 0.000 0.917 223 T HN 0.142 nan 8.240 nan 0.000 0.484 224 P HA 0.239 nan 4.420 nan 0.000 0.276 224 P C -0.477 176.857 177.300 0.056 0.000 1.243 224 P CA -0.420 62.718 63.100 0.063 0.000 0.768 224 P CB 0.539 32.252 31.700 0.022 0.000 0.856 225 S N 1.327 117.063 115.700 0.060 0.000 2.767 225 S HA 0.229 4.699 4.470 -0.000 0.000 0.300 225 S C 1.272 175.856 174.600 -0.026 0.000 1.123 225 S CA -0.711 57.521 58.200 0.053 0.000 0.992 225 S CB 0.817 64.085 63.200 0.114 0.000 1.138 225 S HN 0.533 nan 8.310 nan 0.000 0.550 226 E N -0.061 120.125 120.200 -0.022 0.000 2.394 226 E HA -0.167 4.183 4.350 -0.000 0.000 0.202 226 E C 1.196 177.699 176.600 -0.162 0.000 1.029 226 E CA 0.738 57.099 56.400 -0.065 0.000 0.855 226 E CB -0.461 29.235 29.700 -0.006 0.000 0.770 226 E HN 0.544 nan 8.360 nan 0.000 0.527 227 L N 0.332 121.398 121.223 -0.262 0.000 2.551 227 L HA -0.022 4.318 4.340 -0.000 0.000 0.228 227 L C 1.777 178.521 176.870 -0.209 0.000 1.153 227 L CA 1.406 56.085 54.840 -0.268 0.000 0.851 227 L CB -0.885 40.990 42.059 -0.306 0.000 0.959 227 L HN 0.534 nan 8.230 nan 0.000 0.451 228 G N -0.743 107.930 108.800 -0.211 0.000 2.377 228 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.250 228 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.250 228 G C 0.276 174.972 174.900 -0.339 0.000 1.039 228 G CA 0.641 45.558 45.100 -0.305 0.000 0.625 228 G HN 0.536 nan 8.290 nan 0.000 0.526 229 H N 0.691 119.625 119.070 -0.226 0.000 2.525 229 H HA 0.731 5.287 4.556 -0.000 0.000 0.340 229 H C 0.662 175.935 175.328 -0.092 0.000 1.168 229 H CA -0.232 55.616 56.048 -0.333 0.000 1.247 229 H CB 1.470 30.608 29.762 -1.039 0.000 1.568 229 H HN 0.584 nan 8.280 nan 0.000 0.536 230 A N 1.063 123.991 122.820 0.179 0.000 2.371 230 A HA 0.559 4.879 4.320 -0.000 0.000 0.257 230 A C 0.531 178.363 177.584 0.413 0.000 1.089 230 A CA 0.347 52.536 52.037 0.254 0.000 0.794 230 A CB -0.431 18.707 19.000 0.229 0.000 1.029 230 A HN 1.100 nan 8.150 nan 0.000 0.488 231 G N -0.052 108.939 108.800 0.318 0.000 3.313 231 G HA2 0.277 4.237 3.960 -0.000 0.000 0.659 231 G HA3 0.277 4.237 3.960 -0.000 0.000 0.659 231 G C -0.825 174.261 174.900 0.309 0.000 1.286 231 G CA -0.698 44.595 45.100 0.321 0.000 1.077 231 G HN 0.903 nan 8.290 nan 0.000 0.551 232 L N 2.493 123.882 121.223 0.277 0.000 2.984 232 L HA 0.362 4.702 4.340 -0.000 0.000 0.246 232 L C 1.055 178.108 176.870 0.304 0.000 1.268 232 L CA -0.312 54.703 54.840 0.292 0.000 1.054 232 L CB -1.057 41.129 42.059 0.211 0.000 1.393 232 L HN 0.835 nan 8.230 nan 0.000 0.532 233 N N -2.225 116.669 118.700 0.323 0.000 3.102 233 N HA 0.843 5.583 4.740 -0.000 0.000 0.299 233 N C -0.228 175.452 175.510 0.282 0.000 1.482 233 N CA -0.509 52.739 53.050 0.331 0.000 0.785 233 N CB 2.319 40.978 38.487 0.286 0.000 1.680 233 N HN -0.100 nan 8.380 nan 0.000 0.594 234 G N -0.529 108.390 108.800 0.198 0.000 2.322 234 G HA2 0.262 4.222 3.960 -0.000 0.000 0.295 234 G HA3 0.262 4.222 3.960 -0.000 0.000 0.295 234 G C -2.365 172.385 174.900 -0.251 0.000 1.369 234 G CA -0.609 44.295 45.100 -0.327 0.000 0.821 234 G HN 0.568 nan 8.290 nan 0.000 0.536 235 D N -0.004 120.134 120.400 -0.436 0.000 2.185 235 D HA 0.536 5.176 4.640 -0.000 0.000 0.247 235 D C 0.168 176.400 176.300 -0.113 0.000 1.027 235 D CA -0.226 53.687 54.000 -0.145 0.000 0.861 235 D CB 2.016 42.764 40.800 -0.085 0.000 1.202 235 D HN 0.354 nan 8.370 nan 0.000 0.453 236 I N 2.845 123.508 120.570 0.155 0.000 2.291 236 I HA 0.112 4.282 4.170 -0.000 0.000 0.292 236 I C -0.567 175.615 176.117 0.109 0.000 1.064 236 I CA -0.614 60.800 61.300 0.189 0.000 1.269 236 I CB 0.348 38.518 38.000 0.283 0.000 1.418 236 I HN 0.012 nan 8.210 nan 0.000 0.485 237 L N 7.910 129.167 121.223 0.057 0.000 2.295 237 L HA 0.549 4.889 4.340 -0.000 0.000 0.285 237 L C 0.241 177.183 176.870 0.119 0.000 1.035 237 L CA -0.607 54.282 54.840 0.083 0.000 0.806 237 L CB 1.366 43.456 42.059 0.051 0.000 1.214 237 L HN 0.325 nan 8.230 nan 0.000 0.426 238 V N -0.779 119.261 119.914 0.210 0.000 3.103 238 V HA 0.563 4.683 4.120 -0.000 0.000 0.318 238 V C -0.624 175.651 176.094 0.301 0.000 1.114 238 V CA -1.146 61.293 62.300 0.233 0.000 1.020 238 V CB 2.677 34.645 31.823 0.242 0.000 1.085 238 V HN 0.855 nan 8.190 nan 0.000 0.446 239 W N 2.885 124.255 121.300 0.116 0.000 2.332 239 W HA 0.396 5.056 4.660 0.000 0.000 0.306 239 W C -0.340 176.281 176.519 0.171 0.000 1.149 239 W CA -0.330 57.092 57.345 0.128 0.000 1.271 239 W CB 1.050 30.573 29.460 0.104 0.000 1.243 239 W HN 0.894 nan 8.180 nan 0.000 0.459 240 N N 8.153 126.596 118.700 -0.428 0.000 2.462 240 N HA 0.126 4.866 4.740 -0.000 0.000 0.242 240 N C -1.473 173.645 175.510 -0.654 0.000 1.010 240 N CA -1.495 51.327 53.050 -0.381 0.000 0.939 240 N CB 1.680 39.926 38.487 -0.402 0.000 1.127 240 N HN 0.190 nan 8.380 nan 0.000 0.509 241 P HA -0.071 nan 4.420 nan 0.000 0.225 241 P C 1.263 178.449 177.300 -0.191 0.000 1.156 241 P CA 0.572 63.582 63.100 -0.150 0.000 0.787 241 P CB 0.489 32.212 31.700 0.038 0.000 0.802 242 V N -0.324 119.431 119.914 -0.266 0.000 2.453 242 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 242 V C 2.357 178.343 176.094 -0.180 0.000 1.048 242 V CA 1.556 63.724 62.300 -0.219 0.000 1.049 242 V CB -0.884 30.790 31.823 -0.249 0.000 0.672 242 V HN 0.007 nan 8.190 nan 0.000 0.457 243 L N -0.921 120.168 121.223 -0.222 0.000 2.585 243 L HA 0.246 4.586 4.340 -0.000 0.000 0.226 243 L C 0.756 177.495 176.870 -0.218 0.000 1.113 243 L CA 0.503 55.234 54.840 -0.181 0.000 0.876 243 L CB -0.402 41.571 42.059 -0.145 0.000 1.072 243 L HN 0.317 nan 8.230 nan 0.000 0.468 244 E N 1.156 121.164 120.200 -0.319 0.000 2.240 244 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 244 E C -0.432 175.829 176.600 -0.566 0.000 1.385 244 E CA 0.572 56.778 56.400 -0.323 0.000 0.686 244 E CB -0.933 28.764 29.700 -0.005 0.000 1.125 244 E HN 0.339 nan 8.360 nan 0.000 0.359 245 D N -1.480 118.199 120.400 -1.202 0.000 2.683 245 D HA 0.402 5.042 4.640 -0.000 0.000 0.246 245 D C -0.792 175.095 176.300 -0.688 0.000 1.238 245 D CA 0.062 53.607 54.000 -0.758 0.000 0.759 245 D CB 1.286 41.932 40.800 -0.257 0.000 1.349 245 D HN 0.160 nan 8.370 nan 0.000 0.426 246 A N 1.286 124.053 122.820 -0.090 0.000 2.531 246 A HA 0.384 4.704 4.320 -0.000 0.000 0.236 246 A C -0.752 176.884 177.584 0.086 0.000 1.062 246 A CA 0.448 52.557 52.037 0.120 0.000 0.760 246 A CB -0.146 18.953 19.000 0.164 0.000 0.995 246 A HN 0.372 nan 8.150 nan 0.000 0.501 247 F N 1.341 121.269 119.950 -0.037 0.000 2.579 247 F HA 0.366 4.893 4.527 -0.000 0.000 0.325 247 F C -0.131 175.671 175.800 0.002 0.000 1.162 247 F CA -0.450 57.519 58.000 -0.052 0.000 0.946 247 F CB 1.489 40.445 39.000 -0.072 0.000 1.211 247 F HN 0.696 nan 8.300 nan 0.000 0.447 248 E N 6.132 126.132 120.200 -0.334 0.000 2.152 248 E HA 0.165 4.515 4.350 -0.000 0.000 0.285 248 E C -0.364 176.141 176.600 -0.158 0.000 1.043 248 E CA -0.387 55.919 56.400 -0.155 0.000 0.839 248 E CB 1.077 30.705 29.700 -0.121 0.000 1.069 248 E HN 0.766 nan 8.360 nan 0.000 0.399 249 L N 3.091 124.364 121.223 0.083 0.000 2.056 249 L HA 0.127 4.467 4.340 -0.000 0.000 0.202 249 L C 1.031 177.995 176.870 0.156 0.000 1.086 249 L CA 1.186 56.122 54.840 0.160 0.000 0.758 249 L CB -0.645 41.553 42.059 0.233 0.000 0.912 249 L HN 0.374 nan 8.230 nan 0.000 0.446 250 S N -1.572 114.244 115.700 0.194 0.000 2.638 250 S HA 0.655 5.125 4.470 -0.000 0.000 0.302 250 S C -0.655 174.073 174.600 0.214 0.000 1.096 250 S CA -0.472 57.875 58.200 0.245 0.000 0.953 250 S CB 1.470 64.874 63.200 0.340 0.000 1.107 250 S HN 0.314 nan 8.310 nan 0.000 0.503 251 S N 2.207 118.039 115.700 0.219 0.000 2.614 251 S HA 0.800 5.270 4.470 -0.000 0.000 0.288 251 S C -0.618 174.116 174.600 0.223 0.000 1.137 251 S CA -0.838 57.482 58.200 0.199 0.000 0.992 251 S CB 0.848 64.132 63.200 0.140 0.000 1.026 251 S HN 0.864 nan 8.310 nan 0.000 0.486 252 M N 1.434 121.202 119.600 0.279 0.000 3.008 252 M HA 0.996 5.476 4.480 -0.000 0.000 0.271 252 M C -0.321 176.148 176.300 0.281 0.000 1.265 252 M CA -0.725 54.720 55.300 0.241 0.000 0.817 252 M CB 1.408 34.217 32.600 0.348 0.000 1.638 252 M HN 1.186 nan 8.290 nan 0.000 0.479 253 G N 0.298 109.218 108.800 0.199 0.000 2.316 253 G HA2 0.424 4.384 3.960 -0.000 0.000 0.296 253 G HA3 0.424 4.384 3.960 -0.000 0.000 0.296 253 G C -1.761 173.229 174.900 0.151 0.000 1.399 253 G CA -1.185 44.054 45.100 0.232 0.000 0.833 253 G HN 0.914 nan 8.290 nan 0.000 0.565 254 I N 0.619 121.283 120.570 0.156 0.000 2.710 254 I HA 0.153 4.323 4.170 -0.000 0.000 0.286 254 I C 0.821 177.006 176.117 0.114 0.000 1.181 254 I CA -0.224 61.146 61.300 0.117 0.000 1.430 254 I CB 0.591 38.659 38.000 0.114 0.000 1.367 254 I HN 0.227 nan 8.210 nan 0.000 0.577 255 R N 4.211 124.766 120.500 0.092 0.000 2.490 255 R HA 0.296 4.636 4.340 -0.000 0.000 0.278 255 R C -0.736 175.616 176.300 0.086 0.000 1.069 255 R CA -0.861 55.303 56.100 0.107 0.000 1.080 255 R CB 0.735 31.097 30.300 0.102 0.000 1.030 255 R HN 0.357 nan 8.270 nan 0.000 0.491 256 V N 4.397 124.367 119.914 0.094 0.000 2.584 256 V HA -0.148 3.972 4.120 -0.000 0.000 0.303 256 V C 0.406 176.526 176.094 0.043 0.000 1.035 256 V CA 0.599 62.931 62.300 0.052 0.000 1.172 256 V CB -0.064 31.800 31.823 0.068 0.000 0.896 256 V HN 0.850 nan 8.190 nan 0.000 0.486 257 D N 4.783 125.190 120.400 0.012 0.000 2.478 257 D HA 0.479 5.119 4.640 -0.000 0.000 0.274 257 D C 1.133 177.422 176.300 -0.018 0.000 1.234 257 D CA 0.084 54.080 54.000 -0.007 0.000 1.069 257 D CB 0.739 41.533 40.800 -0.010 0.000 1.113 257 D HN 0.446 nan 8.370 nan 0.000 0.571 258 A N -0.349 122.452 122.820 -0.033 0.000 1.877 258 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 258 A C 1.752 179.327 177.584 -0.015 0.000 1.186 258 A CA 1.734 53.750 52.037 -0.035 0.000 0.620 258 A CB -0.872 18.101 19.000 -0.044 0.000 0.822 258 A HN 0.618 nan 8.150 nan 0.000 0.443 259 D N -0.552 119.837 120.400 -0.018 0.000 2.149 259 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 259 D C 1.965 178.264 176.300 -0.002 0.000 0.972 259 D CA 1.826 55.818 54.000 -0.015 0.000 0.835 259 D CB -0.536 40.246 40.800 -0.030 0.000 0.966 259 D HN 0.475 nan 8.370 nan 0.000 0.476 260 T N 1.553 116.101 114.554 -0.010 0.000 2.942 260 T HA -0.015 4.335 4.350 -0.000 0.000 0.265 260 T C 2.018 176.707 174.700 -0.019 0.000 1.062 260 T CA -0.016 62.082 62.100 -0.005 0.000 1.139 260 T CB -0.034 68.808 68.868 -0.043 0.000 0.883 260 T HN 0.098 nan 8.240 nan 0.000 0.468 261 L N 0.994 122.216 121.223 -0.002 0.000 2.012 261 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 261 L C 2.449 179.341 176.870 0.036 0.000 1.073 261 L CA 1.833 56.693 54.840 0.033 0.000 0.748 261 L CB -0.347 41.754 42.059 0.070 0.000 0.891 261 L HN 0.195 nan 8.230 nan 0.000 0.431 262 K N -1.129 119.295 120.400 0.040 0.000 2.097 262 K HA -0.240 4.080 4.320 -0.000 0.000 0.205 262 K C 1.981 178.616 176.600 0.057 0.000 1.050 262 K CA 1.326 57.639 56.287 0.043 0.000 0.938 262 K CB -0.401 32.120 32.500 0.035 0.000 0.718 262 K HN 0.446 nan 8.250 nan 0.000 0.442 263 H N 1.507 120.541 119.070 -0.060 0.000 2.321 263 H HA -0.063 4.493 4.556 -0.000 0.000 0.300 263 H C 1.950 177.218 175.328 -0.099 0.000 1.087 263 H CA 1.905 57.907 56.048 -0.077 0.000 1.319 263 H CB 0.123 29.821 29.762 -0.106 0.000 1.379 263 H HN 0.186 nan 8.280 nan 0.000 0.501 264 Q N -0.871 118.767 119.800 -0.270 0.000 2.096 264 Q HA -0.027 4.313 4.340 -0.000 0.000 0.197 264 Q C 2.277 178.211 176.000 -0.111 0.000 0.964 264 Q CA 0.758 56.311 55.803 -0.416 0.000 0.838 264 Q CB 0.013 28.350 28.738 -0.668 0.000 0.906 264 Q HN 0.279 nan 8.270 nan 0.000 0.444 265 L N 0.717 121.918 121.223 -0.037 0.000 2.103 265 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 265 L C 2.146 179.022 176.870 0.010 0.000 1.080 265 L CA 2.208 57.061 54.840 0.020 0.000 0.764 265 L CB -0.848 41.228 42.059 0.027 0.000 0.890 265 L HN 0.214 nan 8.230 nan 0.000 0.435 266 A N -1.574 121.236 122.820 -0.017 0.000 1.970 266 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 266 A C 2.150 179.729 177.584 -0.008 0.000 1.170 266 A CA 0.996 53.028 52.037 -0.008 0.000 0.645 266 A CB -0.542 18.459 19.000 0.001 0.000 0.816 266 A HN 0.419 nan 8.150 nan 0.000 0.447 267 L N 0.138 121.340 121.223 -0.036 0.000 2.456 267 L HA -0.071 4.269 4.340 -0.000 0.000 0.224 267 L C 2.077 178.999 176.870 0.086 0.000 1.148 267 L CA 1.517 56.369 54.840 0.021 0.000 0.825 267 L CB -0.411 41.665 42.059 0.028 0.000 0.937 267 L HN 0.624 nan 8.230 nan 0.000 0.450 268 T N -5.350 109.256 114.554 0.087 0.000 3.040 268 T HA 0.309 4.659 4.350 -0.000 0.000 0.266 268 T C 1.256 175.981 174.700 0.041 0.000 1.005 268 T CA 0.328 62.474 62.100 0.076 0.000 0.906 268 T CB 0.934 69.868 68.868 0.111 0.000 1.082 268 T HN 0.295 nan 8.240 nan 0.000 0.531 269 G N 2.089 110.908 108.800 0.032 0.000 2.182 269 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.248 269 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.248 269 G C -0.175 174.735 174.900 0.016 0.000 1.042 269 G CA 0.124 45.236 45.100 0.020 0.000 0.775 269 G HN 0.558 nan 8.290 nan 0.000 0.501 270 D N 0.126 120.537 120.400 0.019 0.000 2.892 270 D HA 0.279 4.919 4.640 -0.000 0.000 0.291 270 D C 1.451 177.743 176.300 -0.013 0.000 1.341 270 D CA 0.053 54.059 54.000 0.010 0.000 0.844 270 D CB 0.413 41.231 40.800 0.029 0.000 1.093 270 D HN 0.572 nan 8.370 nan 0.000 0.480 271 E N 0.171 120.364 120.200 -0.011 0.000 2.208 271 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 271 E C 1.284 177.860 176.600 -0.039 0.000 0.988 271 E CA 0.708 57.096 56.400 -0.019 0.000 0.828 271 E CB -0.344 29.353 29.700 -0.006 0.000 0.763 271 E HN 0.363 nan 8.360 nan 0.000 0.478 272 D N 0.905 121.284 120.400 -0.036 0.000 2.265 272 D HA -0.180 4.460 4.640 -0.000 0.000 0.208 272 D C 1.607 177.857 176.300 -0.082 0.000 0.977 272 D CA 0.673 54.649 54.000 -0.041 0.000 0.871 272 D CB -0.110 40.676 40.800 -0.024 0.000 0.925 272 D HN 0.021 nan 8.370 nan 0.000 0.485 273 R N -0.181 120.233 120.500 -0.143 0.000 2.237 273 R HA 0.119 4.459 4.340 -0.000 0.000 0.219 273 R C 2.003 178.012 176.300 -0.486 0.000 1.080 273 R CA 0.153 56.045 56.100 -0.347 0.000 0.995 273 R CB -0.182 29.868 30.300 -0.417 0.000 0.875 273 R HN 0.284 nan 8.270 nan 0.000 0.462 274 L N 0.729 121.826 121.223 -0.210 0.000 2.187 274 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 274 L C 1.620 178.481 176.870 -0.016 0.000 1.100 274 L CA 1.436 56.228 54.840 -0.079 0.000 0.765 274 L CB -0.214 41.829 42.059 -0.027 0.000 0.904 274 L HN 0.278 nan 8.230 nan 0.000 0.437 275 E N -0.519 119.664 120.200 -0.029 0.000 2.230 275 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 275 E C 0.709 177.343 176.600 0.056 0.000 0.987 275 E CA 0.052 56.460 56.400 0.013 0.000 0.841 275 E CB 0.075 29.777 29.700 0.003 0.000 0.783 275 E HN 0.200 nan 8.360 nan 0.000 0.481 276 L N 1.196 122.469 121.223 0.083 0.000 2.476 276 L HA 0.001 4.341 4.340 -0.000 0.000 0.264 276 L C 1.825 178.842 176.870 0.246 0.000 1.224 276 L CA 0.674 55.622 54.840 0.179 0.000 0.821 276 L CB 0.205 42.420 42.059 0.259 0.000 1.101 276 L HN 0.004 nan 8.230 nan 0.000 0.488 277 E N 0.396 120.725 120.200 0.216 0.000 2.106 277 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 277 E C 1.754 178.453 176.600 0.164 0.000 0.984 277 E CA 1.339 57.836 56.400 0.161 0.000 0.806 277 E CB -0.087 29.694 29.700 0.135 0.000 0.750 277 E HN 0.652 nan 8.360 nan 0.000 0.458 278 W N 1.088 122.426 121.300 0.063 0.000 2.381 278 W HA -0.165 4.495 4.660 -0.000 0.000 0.301 278 W C 1.980 178.448 176.519 -0.085 0.000 1.205 278 W CA 1.812 59.124 57.345 -0.055 0.000 1.285 278 W CB -0.258 29.107 29.460 -0.159 0.000 1.133 278 W HN 0.202 nan 8.180 nan 0.000 0.521 279 H N -0.531 118.584 119.070 0.074 0.000 2.428 279 H HA -0.105 4.451 4.556 -0.000 0.000 0.296 279 H C 1.959 177.187 175.328 -0.167 0.000 1.062 279 H CA 1.726 57.729 56.048 -0.075 0.000 1.350 279 H CB -0.483 29.363 29.762 0.140 0.000 1.403 279 H HN 0.277 nan 8.280 nan 0.000 0.533 280 Q N 0.742 120.554 119.800 0.019 0.000 2.084 280 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 280 Q C 2.575 178.498 176.000 -0.129 0.000 0.978 280 Q CA 1.659 57.439 55.803 -0.039 0.000 0.844 280 Q CB -0.097 28.639 28.738 -0.004 0.000 0.898 280 Q HN 0.435 nan 8.270 nan 0.000 0.426 281 A N 0.045 122.744 122.820 -0.202 0.000 1.933 281 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 281 A C 1.950 179.342 177.584 -0.320 0.000 1.175 281 A CA 1.212 53.104 52.037 -0.243 0.000 0.628 281 A CB -0.659 18.182 19.000 -0.265 0.000 0.814 281 A HN 0.399 nan 8.150 nan 0.000 0.444 282 L N -0.981 119.937 121.223 -0.508 0.000 2.017 282 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 282 L C 1.987 178.707 176.870 -0.250 0.000 1.073 282 L CA 1.685 56.240 54.840 -0.474 0.000 0.745 282 L CB -0.614 41.008 42.059 -0.728 0.000 0.894 282 L HN 0.271 nan 8.230 nan 0.000 0.432 283 L N -0.732 120.375 121.223 -0.193 0.000 2.551 283 L HA 0.003 4.343 4.340 -0.000 0.000 0.228 283 L C 2.310 179.128 176.870 -0.087 0.000 1.153 283 L CA 1.171 55.948 54.840 -0.105 0.000 0.851 283 L CB -0.614 41.407 42.059 -0.063 0.000 0.959 283 L HN 0.247 nan 8.230 nan 0.000 0.451 284 R N -1.322 119.115 120.500 -0.104 0.000 2.334 284 R HA 0.275 4.615 4.340 -0.000 0.000 0.212 284 R C 0.933 177.185 176.300 -0.079 0.000 0.897 284 R CA 0.587 56.639 56.100 -0.079 0.000 1.056 284 R CB 0.342 30.596 30.300 -0.076 0.000 1.046 284 R HN 0.290 nan 8.270 nan 0.000 0.513 285 G N 1.715 110.455 108.800 -0.100 0.000 2.212 285 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.255 285 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.255 285 G C 0.270 175.117 174.900 -0.087 0.000 1.062 285 G CA 0.392 45.439 45.100 -0.087 0.000 0.815 285 G HN 0.385 nan 8.290 nan 0.000 0.497 286 E N -0.934 119.197 120.200 -0.116 0.000 2.250 286 E HA 0.283 4.633 4.350 -0.000 0.000 0.192 286 E C 1.678 178.212 176.600 -0.111 0.000 0.986 286 E CA 0.393 56.728 56.400 -0.107 0.000 0.849 286 E CB 0.129 29.758 29.700 -0.118 0.000 0.797 286 E HN 0.708 nan 8.360 nan 0.000 0.482 287 M N 1.492 121.008 119.600 -0.140 0.000 2.342 287 M HA 0.283 4.763 4.480 -0.000 0.000 0.332 287 M C -2.154 174.100 176.300 -0.076 0.000 1.166 287 M CA -2.050 53.181 55.300 -0.114 0.000 1.086 287 M CB 0.938 33.447 32.600 -0.151 0.000 1.541 287 M HN -0.135 nan 8.290 nan 0.000 0.462 288 P HA 0.140 nan 4.420 nan 0.000 0.279 288 P C -1.511 175.779 177.300 -0.017 0.000 1.276 288 P CA -0.546 62.540 63.100 -0.024 0.000 0.801 288 P CB 0.496 32.193 31.700 -0.006 0.000 1.127 289 Q N 0.870 120.668 119.800 -0.003 0.000 2.295 289 Q HA 0.380 4.720 4.340 -0.000 0.000 0.259 289 Q C -0.689 175.322 176.000 0.018 0.000 0.976 289 Q CA 0.223 56.032 55.803 0.010 0.000 0.923 289 Q CB -0.332 28.415 28.738 0.014 0.000 1.185 289 Q HN 0.563 nan 8.270 nan 0.000 0.410 290 T N 1.589 116.158 114.554 0.024 0.000 2.906 290 T HA 0.618 4.968 4.350 -0.000 0.000 0.295 290 T C -0.551 174.169 174.700 0.034 0.000 1.075 290 T CA -0.929 61.184 62.100 0.023 0.000 1.005 290 T CB 0.984 69.848 68.868 -0.006 0.000 1.136 290 T HN 0.678 nan 8.240 nan 0.000 0.498 291 I N 1.448 122.047 120.570 0.048 0.000 2.355 291 I HA 0.711 4.881 4.170 -0.000 0.000 0.288 291 I C 0.046 176.110 176.117 -0.088 0.000 0.999 291 I CA -0.284 61.046 61.300 0.050 0.000 1.163 291 I CB 0.532 38.612 38.000 0.135 0.000 1.316 291 I HN 1.014 nan 8.210 nan 0.000 0.454 292 G N 4.006 112.618 108.800 -0.313 0.000 2.818 292 G HA2 0.875 4.835 3.960 -0.000 0.000 0.286 292 G HA3 0.875 4.835 3.960 -0.000 0.000 0.286 292 G C -0.988 173.293 174.900 -1.032 0.000 1.364 292 G CA -0.639 43.945 45.100 -0.859 0.000 0.938 292 G HN 0.931 nan 8.290 nan 0.000 0.490 293 G N -2.333 105.647 108.800 -1.367 0.000 2.466 293 G HA2 0.649 4.609 3.960 -0.000 0.000 0.291 293 G HA3 0.649 4.609 3.960 -0.000 0.000 0.291 293 G C -0.919 173.711 174.900 -0.450 0.000 1.460 293 G CA 0.247 44.927 45.100 -0.701 0.000 0.791 293 G HN 1.395 nan 8.290 nan 0.000 0.505 294 G N -0.755 108.053 108.800 0.013 0.000 2.566 294 G HA2 0.658 4.618 3.960 -0.000 0.000 0.311 294 G HA3 0.658 4.618 3.960 -0.000 0.000 0.311 294 G C -0.961 174.134 174.900 0.325 0.000 1.322 294 G CA -0.638 44.566 45.100 0.174 0.000 0.969 294 G HN 0.666 nan 8.290 nan 0.000 0.490 295 I N 1.664 122.500 120.570 0.443 0.000 2.389 295 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 295 I C 1.000 177.356 176.117 0.399 0.000 0.999 295 I CA -0.849 60.725 61.300 0.456 0.000 1.129 295 I CB 2.106 40.465 38.000 0.598 0.000 1.288 295 I HN 0.562 nan 8.210 nan 0.000 0.444 296 G N 4.665 113.617 108.800 0.254 0.000 2.254 296 G HA2 0.021 3.981 3.960 -0.000 0.000 0.253 296 G HA3 0.021 3.981 3.960 -0.000 0.000 0.253 296 G C 0.431 175.468 174.900 0.228 0.000 1.246 296 G CA -0.123 45.071 45.100 0.157 0.000 0.946 296 G HN 0.793 nan 8.290 nan 0.000 0.474 297 Q N 1.816 121.609 119.800 -0.011 0.000 2.033 297 Q HA -0.086 4.254 4.340 -0.000 0.000 0.196 297 Q C 2.867 178.881 176.000 0.023 0.000 0.970 297 Q CA 1.547 57.211 55.803 -0.230 0.000 0.828 297 Q CB -0.040 28.323 28.738 -0.625 0.000 0.895 297 Q HN 0.620 nan 8.270 nan 0.000 0.440 298 S N 0.536 116.228 115.700 -0.014 0.000 2.383 298 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 298 S C 1.807 176.484 174.600 0.128 0.000 1.026 298 S CA 0.706 58.934 58.200 0.046 0.000 0.981 298 S CB -0.089 63.116 63.200 0.009 0.000 0.818 298 S HN 0.258 nan 8.310 nan 0.000 0.472 299 R N 0.561 121.151 120.500 0.149 0.000 2.083 299 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 299 R C 2.307 178.841 176.300 0.391 0.000 1.137 299 R CA 1.263 57.542 56.100 0.297 0.000 0.951 299 R CB -0.852 29.527 30.300 0.130 0.000 0.851 299 R HN 0.319 nan 8.270 nan 0.000 0.434 300 L N 0.772 122.168 121.223 0.289 0.000 2.141 300 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 300 L C 2.013 178.960 176.870 0.129 0.000 1.094 300 L CA 1.822 56.777 54.840 0.192 0.000 0.763 300 L CB -0.482 41.676 42.059 0.165 0.000 0.908 300 L HN 0.081 nan 8.230 nan 0.000 0.437 301 T N 0.380 115.037 114.554 0.171 0.000 2.701 301 T HA -0.217 4.133 4.350 -0.000 0.000 0.263 301 T C 1.858 176.600 174.700 0.070 0.000 1.040 301 T CA 2.017 64.195 62.100 0.130 0.000 1.147 301 T CB -0.304 68.642 68.868 0.131 0.000 0.865 301 T HN 0.575 nan 8.240 nan 0.000 0.426 302 M N 0.883 120.523 119.600 0.067 0.000 2.202 302 M HA 0.018 4.498 4.480 -0.000 0.000 0.262 302 M C 2.264 178.526 176.300 -0.063 0.000 1.063 302 M CA 1.531 56.839 55.300 0.014 0.000 1.097 302 M CB -0.721 31.906 32.600 0.045 0.000 1.382 302 M HN 0.093 nan 8.290 nan 0.000 0.413 303 L N 1.352 122.515 121.223 -0.101 0.000 2.017 303 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 303 L C 2.165 179.053 176.870 0.030 0.000 1.073 303 L CA 1.940 56.653 54.840 -0.211 0.000 0.745 303 L CB -0.565 41.322 42.059 -0.286 0.000 0.894 303 L HN 0.512 nan 8.230 nan 0.000 0.432 304 L N -0.739 120.505 121.223 0.035 0.000 2.418 304 L HA -0.078 4.262 4.340 -0.000 0.000 0.218 304 L C 2.004 178.929 176.870 0.093 0.000 1.125 304 L CA 0.275 55.167 54.840 0.087 0.000 0.835 304 L CB 0.006 42.093 42.059 0.046 0.000 0.953 304 L HN 0.284 nan 8.230 nan 0.000 0.454 305 L N -1.015 120.229 121.223 0.035 0.000 2.667 305 L HA 0.124 4.464 4.340 -0.000 0.000 0.232 305 L C 0.469 177.309 176.870 -0.049 0.000 1.138 305 L CA -0.008 54.829 54.840 -0.005 0.000 0.921 305 L CB 0.102 42.142 42.059 -0.032 0.000 1.180 305 L HN 0.234 nan 8.230 nan 0.000 0.487 306 Q N 0.557 120.313 119.800 -0.074 0.000 2.481 306 Q HA -0.180 4.160 4.340 -0.000 0.000 0.272 306 Q C -0.536 175.384 176.000 -0.134 0.000 1.157 306 Q CA 0.647 56.353 55.803 -0.162 0.000 0.935 306 Q CB -1.242 27.381 28.738 -0.192 0.000 1.338 306 Q HN 0.440 nan 8.270 nan 0.000 0.494 307 L N 0.569 121.731 121.223 -0.101 0.000 2.307 307 L HA 0.316 4.656 4.340 -0.000 0.000 0.282 307 L C -1.109 175.716 176.870 -0.076 0.000 1.051 307 L CA -1.733 53.062 54.840 -0.076 0.000 0.804 307 L CB 0.792 42.824 42.059 -0.045 0.000 1.197 307 L HN -0.012 nan 8.230 nan 0.000 0.431 308 P HA -0.014 nan 4.420 nan 0.000 0.251 308 P C -0.127 177.163 177.300 -0.018 0.000 1.223 308 P CA 0.771 63.836 63.100 -0.058 0.000 0.796 308 P CB 0.481 32.148 31.700 -0.056 0.000 1.068 309 H N -0.392 118.606 119.070 -0.119 0.000 2.865 309 H HA 0.239 4.795 4.556 -0.000 0.000 0.362 309 H C 0.503 175.749 175.328 -0.136 0.000 1.114 309 H CA -0.692 55.256 56.048 -0.166 0.000 1.208 309 H CB 2.101 31.708 29.762 -0.258 0.000 1.727 309 H HN -0.242 nan 8.280 nan 0.000 0.534 310 I N 2.724 123.288 120.570 -0.012 0.000 2.361 310 I HA -0.114 4.056 4.170 -0.000 0.000 0.251 310 I C 1.711 177.963 176.117 0.225 0.000 1.133 310 I CA 1.666 63.027 61.300 0.102 0.000 1.413 310 I CB -0.098 37.944 38.000 0.071 0.000 1.073 310 I HN 0.747 nan 8.210 nan 0.000 0.424 311 G N -0.382 108.601 108.800 0.305 0.000 2.848 311 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.208 311 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.208 311 G C 1.310 176.268 174.900 0.097 0.000 1.152 311 G CA -0.086 45.170 45.100 0.261 0.000 0.789 311 G HN 0.469 nan 8.290 nan 0.000 0.531 312 Q N -0.357 119.467 119.800 0.040 0.000 2.451 312 Q HA 0.063 4.403 4.340 -0.000 0.000 0.206 312 Q C 2.044 178.069 176.000 0.041 0.000 0.947 312 Q CA 0.680 56.492 55.803 0.015 0.000 0.937 312 Q CB 0.403 29.130 28.738 -0.018 0.000 1.025 312 Q HN 0.531 nan 8.270 nan 0.000 0.511 313 V N -3.399 116.560 119.914 0.075 0.000 3.380 313 V HA 0.282 4.402 4.120 -0.000 0.000 0.307 313 V C -0.077 176.071 176.094 0.090 0.000 1.434 313 V CA -0.324 62.012 62.300 0.060 0.000 1.075 313 V CB 0.415 32.271 31.823 0.056 0.000 0.954 313 V HN 0.076 nan 8.190 nan 0.000 0.444 314 Q N 0.554 120.443 119.800 0.149 0.000 2.386 314 Q HA 0.688 5.028 4.340 -0.000 0.000 0.274 314 Q C -1.481 174.682 176.000 0.271 0.000 1.011 314 Q CA -0.130 55.795 55.803 0.203 0.000 0.867 314 Q CB 2.467 31.328 28.738 0.205 0.000 1.409 314 Q HN 0.461 nan 8.270 nan 0.000 0.395 315 A N 2.109 125.089 122.820 0.265 0.000 2.391 315 A HA 0.700 5.020 4.320 -0.000 0.000 0.316 315 A C -0.009 177.715 177.584 0.234 0.000 1.381 315 A CA 0.532 52.710 52.037 0.236 0.000 0.998 315 A CB 0.151 19.240 19.000 0.148 0.000 1.147 315 A HN 0.684 nan 8.150 nan 0.000 0.545 316 G N 0.251 109.200 108.800 0.249 0.000 3.108 316 G HA2 0.676 4.636 3.960 -0.000 0.000 0.268 316 G HA3 0.676 4.636 3.960 -0.000 0.000 0.268 316 G C -0.341 174.336 174.900 -0.372 0.000 1.361 316 G CA 0.052 45.118 45.100 -0.057 0.000 1.047 316 G HN 1.527 nan 8.290 nan 0.000 0.540 317 V N -3.144 116.349 119.914 -0.702 0.000 2.667 317 V HA 0.920 5.040 4.120 -0.000 0.000 0.308 317 V C -1.282 174.169 176.094 -1.071 0.000 1.048 317 V CA -1.197 60.718 62.300 -0.641 0.000 0.928 317 V CB 1.242 32.885 31.823 -0.300 0.000 1.004 317 V HN 0.731 nan 8.190 nan 0.000 0.444 318 W N 1.758 123.085 121.300 0.045 0.000 3.083 318 W HA 0.734 5.394 4.660 0.000 0.000 0.333 318 W C -2.453 174.086 176.519 0.033 0.000 1.217 318 W CA -1.677 55.698 57.345 0.051 0.000 1.170 318 W CB 1.533 31.014 29.460 0.034 0.000 1.437 318 W HN 0.500 nan 8.180 nan 0.000 0.557 319 P HA 0.184 nan 4.420 nan 0.000 0.274 319 P C 0.294 177.678 177.300 0.140 0.000 1.237 319 P CA -0.017 63.178 63.100 0.158 0.000 0.793 319 P CB 1.028 32.809 31.700 0.136 0.000 0.977 320 A N 1.672 124.544 122.820 0.088 0.000 2.024 320 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 320 A C 2.163 179.780 177.584 0.055 0.000 1.164 320 A CA 2.123 54.200 52.037 0.065 0.000 0.643 320 A CB -1.414 17.612 19.000 0.044 0.000 0.806 320 A HN 0.622 nan 8.150 nan 0.000 0.451 321 A N -0.680 122.177 122.820 0.060 0.000 1.897 321 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 321 A C 2.291 179.894 177.584 0.033 0.000 1.181 321 A CA 1.698 53.761 52.037 0.043 0.000 0.620 321 A CB -0.891 18.137 19.000 0.048 0.000 0.821 321 A HN 1.100 nan 8.150 nan 0.000 0.443 322 V N -0.830 119.115 119.914 0.052 0.000 2.951 322 V HA 0.003 4.123 4.120 -0.000 0.000 0.255 322 V C 2.135 178.183 176.094 -0.077 0.000 1.088 322 V CA 1.704 63.999 62.300 -0.009 0.000 1.109 322 V CB -0.682 31.156 31.823 0.024 0.000 0.724 322 V HN 0.521 nan 8.190 nan 0.000 0.471 323 R N 0.240 120.743 120.500 0.005 0.000 2.115 323 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 323 R C 2.344 178.632 176.300 -0.020 0.000 1.100 323 R CA 1.796 57.895 56.100 -0.002 0.000 0.980 323 R CB -0.246 30.096 30.300 0.069 0.000 0.875 323 R HN 0.764 nan 8.270 nan 0.000 0.445 324 E N -0.346 119.851 120.200 -0.006 0.000 2.072 324 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 324 E C 1.090 177.675 176.600 -0.025 0.000 0.985 324 E CA 1.418 57.812 56.400 -0.009 0.000 0.801 324 E CB 0.182 29.884 29.700 0.003 0.000 0.750 324 E HN 0.145 nan 8.360 nan 0.000 0.452 325 S N -0.585 115.095 115.700 -0.034 0.000 2.502 325 S HA 0.141 4.611 4.470 -0.000 0.000 0.215 325 S C -0.122 174.441 174.600 -0.061 0.000 1.009 325 S CA -0.214 57.965 58.200 -0.036 0.000 0.908 325 S CB 1.367 64.555 63.200 -0.020 0.000 0.801 325 S HN 0.003 nan 8.310 nan 0.000 0.505 326 V N 5.043 124.893 119.914 -0.107 0.000 2.350 326 V HA 0.382 4.502 4.120 -0.000 0.000 0.285 326 V C -2.244 173.753 176.094 -0.162 0.000 1.014 326 V CA -1.983 60.222 62.300 -0.158 0.000 0.831 326 V CB 1.655 33.296 31.823 -0.303 0.000 1.000 326 V HN 0.165 nan 8.190 nan 0.000 0.433 327 P HA 0.254 nan 4.420 nan 0.000 0.277 327 P C 0.240 177.487 177.300 -0.088 0.000 1.271 327 P CA -0.009 63.042 63.100 -0.081 0.000 0.795 327 P CB 0.984 32.653 31.700 -0.053 0.000 1.101 328 S N -3.141 112.529 115.700 -0.049 0.000 3.521 328 S HA -0.196 4.274 4.470 -0.000 0.000 0.328 328 S C 0.349 174.935 174.600 -0.024 0.000 1.165 328 S CA 0.558 58.748 58.200 -0.018 0.000 0.941 328 S CB -2.903 60.290 63.200 -0.012 0.000 0.951 328 S HN 0.406 nan 8.310 nan 0.000 0.539 329 L N 1.069 122.255 121.223 -0.062 0.000 2.410 329 L HA 0.362 4.702 4.340 -0.000 0.000 0.273 329 L C 0.901 177.815 176.870 0.073 0.000 1.144 329 L CA -0.734 54.076 54.840 -0.049 0.000 0.863 329 L CB 0.228 42.207 42.059 -0.134 0.000 1.140 329 L HN 0.124 nan 8.230 nan 0.000 0.463 330 L N 0.000 121.302 121.223 0.131 0.000 2.949 330 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 330 L CA 0.000 54.948 54.840 0.180 0.000 0.813 330 L CB 0.000 42.171 42.059 0.187 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502