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 2ffi_1_A DATA FIRST_RESID 10 DATA SEQUENCE LHLTAIDSHA HVFSRGLNLA SQRRYAPNYD APLGDYLGQL RAHGFSHGVL DATA SEQUENCE VQPSFLGTDN RYLLSALQTV PGQLRGVVXL ERDVEQATLA EXARLGVRGV DATA SEQUENCE RLNLXGQDXP DLTGAQWRPL LERIGEQGWH VELHRQVADI PVLVRALQPY DATA SEQUENCE GLDIVIDHFG RPDARRGLGQ PGFAELLTLS GRGKVWVKVS GIYRLQGSPE DATA SEQUENCE ENLAFARQAL CALEAHYGAE RLXWGSDWPH TQHESEVSFG SAVEQFEALG DATA SEQUENCE CSAQLRQALL LDTARALFGF ELE 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.877 176.870 0.011 0.000 1.165 10 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 10 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 11 H N 3.058 122.142 119.070 0.024 0.000 3.187 11 H HA 0.116 4.676 4.556 0.006 0.000 0.286 11 H C -0.177 175.200 175.328 0.082 0.000 0.944 11 H CA 0.494 56.567 56.048 0.042 0.000 1.429 11 H CB 0.431 30.192 29.762 -0.002 0.000 1.483 11 H HN 0.213 nan 8.280 nan 0.000 0.555 12 L N 4.957 126.316 121.223 0.227 0.000 2.505 12 L HA -0.030 4.314 4.340 0.006 0.000 0.279 12 L C 1.459 178.393 176.870 0.107 0.000 1.211 12 L CA 0.492 55.448 54.840 0.193 0.000 1.059 12 L CB 0.034 42.118 42.059 0.041 0.000 1.340 12 L HN 0.596 nan 8.230 nan 0.000 0.447 13 T N 2.407 117.007 114.554 0.077 0.000 2.983 13 T HA 0.521 4.875 4.350 0.006 0.000 0.250 13 T C 0.434 175.104 174.700 -0.050 0.000 1.037 13 T CA 0.583 62.678 62.100 -0.007 0.000 1.142 13 T CB 0.179 69.015 68.868 -0.053 0.000 0.876 13 T HN 0.667 nan 8.240 nan 0.000 0.455 14 A N 0.139 122.936 122.820 -0.039 0.000 2.594 14 A HA 0.661 4.985 4.320 0.006 0.000 0.296 14 A C -1.737 175.904 177.584 0.094 0.000 1.061 14 A CA -0.750 51.267 52.037 -0.034 0.000 0.689 14 A CB 0.938 19.787 19.000 -0.250 0.000 1.280 14 A HN 0.370 nan 8.150 nan 0.000 0.406 15 I N 1.831 122.480 120.570 0.132 0.000 2.389 15 I HA 0.303 4.477 4.170 0.006 0.000 0.288 15 I C -0.864 175.397 176.117 0.240 0.000 0.999 15 I CA -0.504 60.844 61.300 0.080 0.000 1.129 15 I CB 1.914 39.824 38.000 -0.150 0.000 1.288 15 I HN 0.680 nan 8.210 nan 0.000 0.444 16 D N 5.805 126.329 120.400 0.206 0.000 2.339 16 D HA 0.194 4.837 4.640 0.006 0.000 0.241 16 D C -0.177 176.115 176.300 -0.014 0.000 1.183 16 D CA -0.132 53.949 54.000 0.135 0.000 0.859 16 D CB 1.008 41.869 40.800 0.103 0.000 1.067 16 D HN 0.506 nan 8.370 nan 0.000 0.484 17 S N 3.754 119.409 115.700 -0.075 0.000 2.541 17 S HA 0.408 4.882 4.470 0.006 0.000 0.283 17 S C -0.133 174.385 174.600 -0.137 0.000 1.196 17 S CA -0.567 57.530 58.200 -0.171 0.000 1.062 17 S CB 0.806 63.965 63.200 -0.069 0.000 1.009 17 S HN 0.681 nan 8.310 nan 0.000 0.502 18 H N 0.266 119.170 119.070 -0.278 0.000 3.905 18 H HA -0.051 4.509 4.556 0.006 0.000 0.316 18 H C -0.598 174.498 175.328 -0.387 0.000 0.831 18 H CA 0.968 56.831 56.048 -0.308 0.000 0.929 18 H CB -1.172 28.423 29.762 -0.278 0.000 1.374 18 H HN 1.562 nan 8.280 nan 0.000 0.337 19 A N 5.697 128.205 122.820 -0.520 0.000 2.583 19 A HA 0.581 4.905 4.320 0.006 0.000 0.292 19 A C -1.520 175.642 177.584 -0.703 0.000 1.045 19 A CA -0.728 50.998 52.037 -0.519 0.000 0.672 19 A CB 1.653 20.363 19.000 -0.483 0.000 1.283 19 A HN 0.585 nan 8.150 nan 0.000 0.419 20 H N -0.214 118.822 119.070 -0.057 0.000 2.679 20 H HA 0.747 5.306 4.556 0.006 0.000 0.367 20 H C -0.626 174.733 175.328 0.051 0.000 1.162 20 H CA -0.225 55.843 56.048 0.032 0.000 1.181 20 H CB 1.891 31.773 29.762 0.202 0.000 1.693 20 H HN 1.227 nan 8.280 nan 0.000 0.538 21 V N -0.084 119.984 119.914 0.256 0.000 2.971 21 V HA 0.827 4.950 4.120 0.006 0.000 0.309 21 V C -1.314 174.957 176.094 0.296 0.000 1.130 21 V CA -1.031 61.380 62.300 0.185 0.000 0.964 21 V CB 1.891 33.910 31.823 0.326 0.000 1.029 21 V HN 0.732 nan 8.190 nan 0.000 0.427 22 F N 0.282 120.309 119.950 0.129 0.000 2.704 22 F HA 0.764 5.294 4.527 0.005 0.000 0.312 22 F C -0.656 174.937 175.800 -0.344 0.000 1.108 22 F CA -0.764 57.034 58.000 -0.336 0.000 1.005 22 F CB 0.915 39.905 39.000 -0.016 0.000 1.277 22 F HN 0.662 nan 8.300 nan 0.000 0.445 23 S N 1.805 117.235 115.700 -0.450 0.000 2.499 23 S HA 0.349 4.822 4.470 0.006 0.000 0.279 23 S C 1.126 175.720 174.600 -0.009 0.000 1.219 23 S CA -0.489 57.623 58.200 -0.146 0.000 1.062 23 S CB 1.212 64.341 63.200 -0.118 0.000 0.978 23 S HN 0.949 nan 8.310 nan 0.000 0.489 24 R N 3.458 123.978 120.500 0.034 0.000 2.120 24 R HA -0.042 4.302 4.340 0.006 0.000 0.234 24 R C 1.946 178.250 176.300 0.007 0.000 1.123 24 R CA 1.800 57.912 56.100 0.020 0.000 0.975 24 R CB -0.907 29.413 30.300 0.033 0.000 0.866 24 R HN 0.783 nan 8.270 nan 0.000 0.446 25 G N 0.966 109.778 108.800 0.020 0.000 2.422 25 G HA2 -0.218 3.745 3.960 0.006 0.000 0.218 25 G HA3 -0.218 3.745 3.960 0.006 0.000 0.218 25 G C 1.245 176.154 174.900 0.015 0.000 1.140 25 G CA 0.468 45.581 45.100 0.022 0.000 0.775 25 G HN 0.326 nan 8.290 nan 0.000 0.545 26 L N 0.901 122.127 121.223 0.004 0.000 2.179 26 L HA 0.204 4.548 4.340 0.006 0.000 0.208 26 L C 1.762 178.630 176.870 -0.003 0.000 1.096 26 L CA 1.260 56.101 54.840 0.001 0.000 0.779 26 L CB -0.522 41.517 42.059 -0.033 0.000 0.922 26 L HN 0.031 nan 8.230 nan 0.000 0.443 27 N N -0.553 118.139 118.700 -0.014 0.000 2.512 27 N HA -0.031 4.712 4.740 0.006 0.000 0.183 27 N C 1.602 177.088 175.510 -0.040 0.000 1.073 27 N CA 0.963 53.995 53.050 -0.030 0.000 0.911 27 N CB 0.126 38.561 38.487 -0.087 0.000 0.964 27 N HN 0.418 nan 8.380 nan 0.000 0.447 28 L N -0.622 120.587 121.223 -0.023 0.000 2.500 28 L HA 0.271 4.614 4.340 0.006 0.000 0.219 28 L C 2.072 178.939 176.870 -0.006 0.000 1.057 28 L CA 0.183 55.011 54.840 -0.019 0.000 0.854 28 L CB -0.014 42.037 42.059 -0.015 0.000 1.078 28 L HN -0.013 nan 8.230 nan 0.000 0.480 29 A N 0.020 122.842 122.820 0.003 0.000 1.930 29 A HA -0.131 4.193 4.320 0.006 0.000 0.215 29 A C 2.313 179.903 177.584 0.011 0.000 1.176 29 A CA 1.616 53.660 52.037 0.011 0.000 0.632 29 A CB -0.373 18.639 19.000 0.020 0.000 0.819 29 A HN 0.424 nan 8.150 nan 0.000 0.445 30 S N -1.375 114.332 115.700 0.011 0.000 2.575 30 S HA 0.178 4.652 4.470 0.006 0.000 0.215 30 S C 0.327 174.932 174.600 0.009 0.000 0.966 30 S CA 0.347 58.555 58.200 0.014 0.000 0.911 30 S CB -0.354 62.858 63.200 0.020 0.000 0.780 30 S HN 0.544 nan 8.310 nan 0.000 0.514 31 Q N 0.270 120.070 119.800 0.001 0.000 2.449 31 Q HA -0.126 4.218 4.340 0.006 0.000 0.300 31 Q C -0.634 175.366 176.000 -0.000 0.000 1.317 31 Q CA 0.370 56.170 55.803 -0.005 0.000 0.836 31 Q CB -0.423 28.314 28.738 -0.002 0.000 0.935 31 Q HN 0.512 nan 8.270 nan 0.000 0.305 32 R N 0.674 121.165 120.500 -0.015 0.000 2.888 32 R HA 0.627 4.971 4.340 0.006 0.000 0.266 32 R C 0.483 176.757 176.300 -0.043 0.000 1.020 32 R CA -0.573 55.524 56.100 -0.004 0.000 0.963 32 R CB 1.165 31.464 30.300 -0.001 0.000 1.197 32 R HN 0.447 nan 8.270 nan 0.000 0.481 33 R N -0.368 120.125 120.500 -0.012 0.000 2.612 33 R HA 0.236 4.580 4.340 0.006 0.000 0.260 33 R C 0.604 176.840 176.300 -0.107 0.000 0.943 33 R CA 0.083 56.139 56.100 -0.072 0.000 1.036 33 R CB 0.219 30.477 30.300 -0.070 0.000 1.520 33 R HN 0.568 nan 8.270 nan 0.000 0.563 34 Y N 0.568 120.777 120.300 -0.152 0.000 2.059 34 Y HA -0.184 4.370 4.550 0.006 0.000 0.244 34 Y C 1.554 177.316 175.900 -0.230 0.000 1.072 34 Y CA 1.994 60.006 58.100 -0.147 0.000 1.055 34 Y CB 0.090 38.502 38.460 -0.080 0.000 0.971 34 Y HN 0.091 nan 8.280 nan 0.000 0.487 35 A N 0.004 122.706 122.820 -0.197 0.000 2.911 35 A HA 0.331 4.655 4.320 0.006 0.000 0.304 35 A C -2.536 174.593 177.584 -0.758 0.000 1.144 35 A CA -0.746 51.075 52.037 -0.360 0.000 0.988 35 A CB -0.589 18.287 19.000 -0.207 0.000 1.141 35 A HN 0.194 nan 8.150 nan 0.000 0.552 36 P HA 0.362 nan 4.420 nan 0.000 0.304 36 P C -0.585 176.448 177.300 -0.444 0.000 1.406 36 P CA -0.307 62.307 63.100 -0.811 0.000 0.948 36 P CB 1.897 33.119 31.700 -0.797 0.000 0.972 37 N N 2.548 120.989 118.700 -0.432 0.000 2.496 37 N HA -0.028 4.716 4.740 0.006 0.000 0.262 37 N C -0.137 175.314 175.510 -0.098 0.000 0.981 37 N CA 0.064 52.996 53.050 -0.196 0.000 0.903 37 N CB 0.338 38.778 38.487 -0.078 0.000 1.737 37 N HN 0.321 nan 8.380 nan 0.000 0.715 38 Y N 0.999 121.312 120.300 0.023 0.000 2.418 38 Y HA 0.638 5.192 4.550 0.006 0.000 0.327 38 Y C -0.324 175.623 175.900 0.078 0.000 1.309 38 Y CA -0.931 57.191 58.100 0.038 0.000 1.423 38 Y CB 0.091 38.562 38.460 0.017 0.000 1.423 38 Y HN -0.178 nan 8.280 nan 0.000 0.532 39 D N 0.032 120.584 120.400 0.253 0.000 2.278 39 D HA 0.509 5.153 4.640 0.006 0.000 0.245 39 D C -1.146 175.213 176.300 0.098 0.000 1.052 39 D CA -0.621 53.452 54.000 0.122 0.000 0.834 39 D CB 1.617 42.482 40.800 0.109 0.000 1.194 39 D HN 0.836 nan 8.370 nan 0.000 0.481 40 A N 5.014 127.727 122.820 -0.178 0.000 3.218 40 A HA 0.395 4.719 4.320 0.006 0.000 0.321 40 A C -2.436 175.217 177.584 0.114 0.000 1.012 40 A CA -1.123 50.811 52.037 -0.172 0.000 0.948 40 A CB 0.236 18.670 19.000 -0.942 0.000 1.050 40 A HN 0.388 nan 8.150 nan 0.000 0.492 41 P HA 0.007 nan 4.420 nan 0.000 0.270 41 P C 1.173 178.660 177.300 0.310 0.000 1.223 41 P CA -0.287 62.990 63.100 0.296 0.000 0.785 41 P CB 1.073 32.909 31.700 0.226 0.000 0.923 42 L N 1.698 123.078 121.223 0.262 0.000 2.013 42 L HA -0.190 4.153 4.340 0.006 0.000 0.212 42 L C 2.636 179.579 176.870 0.121 0.000 1.073 42 L CA 2.510 57.460 54.840 0.183 0.000 0.753 42 L CB -1.330 40.775 42.059 0.076 0.000 0.890 42 L HN 0.579 nan 8.230 nan 0.000 0.432 43 G N -0.541 108.313 108.800 0.090 0.000 2.513 43 G HA2 -0.347 3.617 3.960 0.006 0.000 0.219 43 G HA3 -0.347 3.617 3.960 0.006 0.000 0.219 43 G C 1.041 175.943 174.900 0.003 0.000 1.160 43 G CA 1.187 46.307 45.100 0.034 0.000 0.767 43 G HN 0.382 nan 8.290 nan 0.000 0.571 44 D N -0.750 119.694 120.400 0.074 0.000 2.097 44 D HA -0.129 4.515 4.640 0.006 0.000 0.195 44 D C 1.992 178.161 176.300 -0.217 0.000 0.989 44 D CA 0.981 55.009 54.000 0.046 0.000 0.827 44 D CB -0.489 40.480 40.800 0.282 0.000 0.966 44 D HN 0.357 nan 8.370 nan 0.000 0.456 45 Y N 1.033 121.029 120.300 -0.506 0.000 2.128 45 Y HA -0.180 4.373 4.550 0.006 0.000 0.284 45 Y C 1.957 177.528 175.900 -0.548 0.000 1.154 45 Y CA 1.028 58.571 58.100 -0.929 0.000 1.149 45 Y CB -0.523 37.569 38.460 -0.614 0.000 0.976 45 Y HN -0.108 nan 8.280 nan 0.000 0.505 46 L N 0.239 121.195 121.223 -0.445 0.000 2.079 46 L HA -0.111 4.232 4.340 0.006 0.000 0.210 46 L C 2.710 179.332 176.870 -0.414 0.000 1.081 46 L CA 2.004 56.575 54.840 -0.448 0.000 0.752 46 L CB -1.582 40.350 42.059 -0.212 0.000 0.896 46 L HN 0.408 nan 8.230 nan 0.000 0.433 47 G N -1.828 106.780 108.800 -0.319 0.000 2.414 47 G HA2 -0.233 3.731 3.960 0.006 0.000 0.215 47 G HA3 -0.233 3.731 3.960 0.006 0.000 0.215 47 G C 1.427 176.135 174.900 -0.320 0.000 1.188 47 G CA 0.159 45.110 45.100 -0.247 0.000 0.783 47 G HN 0.323 nan 8.290 nan 0.000 0.537 48 Q N 0.089 119.612 119.800 -0.461 0.000 2.181 48 Q HA 0.006 4.350 4.340 0.006 0.000 0.205 48 Q C 2.702 178.168 176.000 -0.890 0.000 0.980 48 Q CA 0.676 56.114 55.803 -0.608 0.000 0.862 48 Q CB -0.355 27.867 28.738 -0.859 0.000 0.905 48 Q HN 0.493 nan 8.270 nan 0.000 0.429 49 L N 0.344 121.012 121.223 -0.925 0.000 1.988 49 L HA -0.195 4.149 4.340 0.006 0.000 0.207 49 L C 2.633 179.343 176.870 -0.266 0.000 1.071 49 L CA 1.685 56.112 54.840 -0.688 0.000 0.744 49 L CB -0.436 41.222 42.059 -0.667 0.000 0.893 49 L HN 0.269 nan 8.230 nan 0.000 0.433 50 R N 0.510 120.854 120.500 -0.260 0.000 2.152 50 R HA -0.076 4.268 4.340 0.006 0.000 0.232 50 R C 2.102 178.318 176.300 -0.140 0.000 1.117 50 R CA 1.188 57.187 56.100 -0.169 0.000 0.981 50 R CB -0.746 29.455 30.300 -0.165 0.000 0.870 50 R HN 0.248 nan 8.270 nan 0.000 0.451 51 A N 1.078 123.808 122.820 -0.150 0.000 2.067 51 A HA -0.103 4.221 4.320 0.006 0.000 0.219 51 A C 0.676 178.070 177.584 -0.316 0.000 1.158 51 A CA 1.208 53.128 52.037 -0.194 0.000 0.661 51 A CB -0.388 18.511 19.000 -0.168 0.000 0.801 51 A HN 0.526 nan 8.150 nan 0.000 0.452 52 H N -2.459 116.564 119.070 -0.078 0.000 2.581 52 H HA 0.423 4.982 4.556 0.006 0.000 0.275 52 H C 1.331 176.629 175.328 -0.049 0.000 1.126 52 H CA 0.281 56.366 56.048 0.061 0.000 1.097 52 H CB 0.587 30.541 29.762 0.322 0.000 1.626 52 H HN 0.524 nan 8.280 nan 0.000 0.565 53 G N 0.621 109.374 108.800 -0.078 0.000 4.240 53 G HA2 -0.282 3.682 3.960 0.006 0.000 0.254 53 G HA3 -0.282 3.682 3.960 0.006 0.000 0.254 53 G C -0.144 174.612 174.900 -0.241 0.000 1.712 53 G CA -0.377 44.560 45.100 -0.272 0.000 1.374 53 G HN 0.193 nan 8.290 nan 0.000 0.631 54 F N 2.582 122.495 119.950 -0.062 0.000 2.377 54 F HA 0.192 4.723 4.527 0.006 0.000 0.407 54 F C 1.908 177.618 175.800 -0.149 0.000 0.934 54 F CA 1.307 59.266 58.000 -0.070 0.000 1.162 54 F CB 0.064 39.078 39.000 0.023 0.000 0.882 54 F HN 0.660 nan 8.300 nan 0.000 0.553 55 S N 0.239 115.931 115.700 -0.014 0.000 2.524 55 S HA 0.177 4.651 4.470 0.006 0.000 0.222 55 S C 0.149 174.501 174.600 -0.413 0.000 1.040 55 S CA -0.209 57.873 58.200 -0.197 0.000 0.915 55 S CB 0.162 63.258 63.200 -0.173 0.000 0.831 55 S HN 0.671 nan 8.310 nan 0.000 0.492 56 H N 0.190 119.170 119.070 -0.150 0.000 2.747 56 H HA 0.739 5.299 4.556 0.006 0.000 0.371 56 H C -0.274 174.955 175.328 -0.164 0.000 1.161 56 H CA -0.341 55.555 56.048 -0.253 0.000 1.167 56 H CB 1.934 31.275 29.762 -0.702 0.000 1.732 56 H HN 0.443 nan 8.280 nan 0.000 0.544 57 G N 0.066 108.911 108.800 0.076 0.000 2.684 57 G HA2 0.462 4.426 3.960 0.006 0.000 0.290 57 G HA3 0.462 4.426 3.960 0.006 0.000 0.290 57 G C -1.555 173.424 174.900 0.131 0.000 1.425 57 G CA -0.488 44.696 45.100 0.138 0.000 0.822 57 G HN 0.383 nan 8.290 nan 0.000 0.482 58 V N 1.184 121.080 119.914 -0.029 0.000 2.378 58 V HA 0.386 4.509 4.120 0.006 0.000 0.288 58 V C 0.012 175.992 176.094 -0.191 0.000 1.016 58 V CA -0.555 61.629 62.300 -0.193 0.000 0.840 58 V CB 1.187 32.685 31.823 -0.541 0.000 0.994 58 V HN 0.565 nan 8.190 nan 0.000 0.431 59 L N 5.681 126.820 121.223 -0.141 0.000 2.315 59 L HA 0.447 4.790 4.340 0.006 0.000 0.283 59 L C -0.186 176.570 176.870 -0.190 0.000 1.089 59 L CA -0.248 54.489 54.840 -0.172 0.000 0.833 59 L CB 1.188 43.200 42.059 -0.078 0.000 1.170 59 L HN 0.359 nan 8.230 nan 0.000 0.442 60 V N 2.812 122.557 119.914 -0.281 0.000 2.612 60 V HA 0.163 4.287 4.120 0.006 0.000 0.301 60 V C 0.230 176.322 176.094 -0.003 0.000 1.046 60 V CA -0.702 61.456 62.300 -0.236 0.000 0.946 60 V CB 1.851 33.364 31.823 -0.517 0.000 1.003 60 V HN 0.719 nan 8.190 nan 0.000 0.459 61 Q N 6.987 126.767 119.800 -0.033 0.000 2.274 61 Q HA 0.163 4.507 4.340 0.006 0.000 0.280 61 Q C -2.360 173.602 176.000 -0.064 0.000 1.047 61 Q CA -0.814 54.967 55.803 -0.037 0.000 0.907 61 Q CB 0.811 29.497 28.738 -0.086 0.000 1.171 61 Q HN 0.461 nan 8.270 nan 0.000 0.381 62 P HA 0.068 nan 4.420 nan 0.000 0.281 62 P C -0.173 176.781 177.300 -0.577 0.000 1.252 62 P CA -0.106 62.651 63.100 -0.571 0.000 0.778 62 P CB 1.508 32.768 31.700 -0.734 0.000 0.895 63 S N 3.014 118.488 115.700 -0.376 0.000 2.372 63 S HA -0.224 4.250 4.470 0.006 0.000 0.227 63 S C 1.449 175.878 174.600 -0.284 0.000 1.044 63 S CA 1.974 60.035 58.200 -0.233 0.000 1.050 63 S CB -1.245 61.903 63.200 -0.087 0.000 0.901 63 S HN 0.738 nan 8.310 nan 0.000 0.447 64 F N 0.685 120.482 119.950 -0.255 0.000 2.664 64 F HA 0.171 4.701 4.527 0.005 0.000 0.297 64 F C 1.223 176.884 175.800 -0.232 0.000 1.164 64 F CA 0.424 58.261 58.000 -0.272 0.000 1.472 64 F CB -0.602 38.235 39.000 -0.273 0.000 1.108 64 F HN 0.093 nan 8.300 nan 0.000 0.596 65 L N -0.184 120.696 121.223 -0.571 0.000 2.638 65 L HA 0.395 4.739 4.340 0.006 0.000 0.232 65 L C 1.929 178.673 176.870 -0.211 0.000 1.099 65 L CA 0.241 54.854 54.840 -0.378 0.000 0.883 65 L CB -0.430 41.332 42.059 -0.496 0.000 1.136 65 L HN 0.474 nan 8.230 nan 0.000 0.492 66 G N 1.108 109.784 108.800 -0.206 0.000 2.611 66 G HA2 -0.403 3.560 3.960 0.006 0.000 0.301 66 G HA3 -0.403 3.560 3.960 0.006 0.000 0.301 66 G C 0.744 175.584 174.900 -0.100 0.000 1.233 66 G CA 0.731 45.752 45.100 -0.132 0.000 0.993 66 G HN 0.153 nan 8.290 nan 0.000 0.553 67 T N 1.002 115.515 114.554 -0.069 0.000 3.085 67 T HA 0.162 4.515 4.350 0.006 0.000 0.263 67 T C 0.852 175.529 174.700 -0.039 0.000 1.127 67 T CA 1.156 63.228 62.100 -0.047 0.000 1.103 67 T CB -0.112 68.734 68.868 -0.036 0.000 0.921 67 T HN 0.598 nan 8.240 nan 0.000 0.510 68 D N 2.715 123.087 120.400 -0.047 0.000 2.367 68 D HA 0.037 4.681 4.640 0.006 0.000 0.255 68 D C 0.412 176.699 176.300 -0.022 0.000 1.300 68 D CA -0.056 53.928 54.000 -0.026 0.000 0.959 68 D CB -0.106 40.681 40.800 -0.023 0.000 1.064 68 D HN 0.088 nan 8.370 nan 0.000 0.509 69 N N 3.447 122.144 118.700 -0.005 0.000 2.279 69 N HA 0.071 4.815 4.740 0.006 0.000 0.226 69 N C 1.226 176.755 175.510 0.033 0.000 1.126 69 N CA -0.124 52.928 53.050 0.004 0.000 0.846 69 N CB 0.438 38.921 38.487 -0.007 0.000 1.050 69 N HN 0.367 nan 8.380 nan 0.000 0.502 70 R N -0.152 120.379 120.500 0.052 0.000 2.081 70 R HA -0.139 4.204 4.340 0.006 0.000 0.235 70 R C 1.573 177.933 176.300 0.099 0.000 1.131 70 R CA 1.255 57.396 56.100 0.068 0.000 0.960 70 R CB -0.235 30.110 30.300 0.075 0.000 0.856 70 R HN 0.237 nan 8.270 nan 0.000 0.436 71 Y N 1.293 121.605 120.300 0.020 0.000 2.184 71 Y HA -0.150 4.402 4.550 0.005 0.000 0.290 71 Y C 2.135 178.055 175.900 0.035 0.000 1.129 71 Y CA 1.267 59.392 58.100 0.041 0.000 1.144 71 Y CB -0.257 38.244 38.460 0.069 0.000 0.995 71 Y HN -0.008 nan 8.280 nan 0.000 0.513 72 L N -0.924 120.359 121.223 0.100 0.000 2.012 72 L HA -0.245 4.098 4.340 0.006 0.000 0.210 72 L C 2.049 178.893 176.870 -0.043 0.000 1.073 72 L CA 1.454 56.304 54.840 0.016 0.000 0.748 72 L CB -0.528 41.544 42.059 0.021 0.000 0.891 72 L HN 0.227 nan 8.230 nan 0.000 0.431 73 L N -0.334 120.875 121.223 -0.024 0.000 2.042 73 L HA -0.219 4.125 4.340 0.006 0.000 0.210 73 L C 2.830 179.671 176.870 -0.049 0.000 1.076 73 L CA 1.932 56.758 54.840 -0.025 0.000 0.749 73 L CB -1.084 40.974 42.059 -0.001 0.000 0.893 73 L HN 0.301 nan 8.230 nan 0.000 0.432 74 S N -1.407 114.244 115.700 -0.083 0.000 2.402 74 S HA -0.073 4.401 4.470 0.006 0.000 0.229 74 S C 2.025 176.530 174.600 -0.159 0.000 1.021 74 S CA 0.971 59.103 58.200 -0.113 0.000 0.974 74 S CB -0.065 63.053 63.200 -0.137 0.000 0.800 74 S HN 0.459 nan 8.310 nan 0.000 0.484 75 A N 0.413 123.103 122.820 -0.217 0.000 2.072 75 A HA 0.227 4.550 4.320 0.006 0.000 0.216 75 A C 1.881 179.421 177.584 -0.072 0.000 1.156 75 A CA 0.519 52.447 52.037 -0.181 0.000 0.701 75 A CB -0.382 18.485 19.000 -0.223 0.000 0.816 75 A HN 0.468 nan 8.150 nan 0.000 0.458 76 L N 0.063 121.255 121.223 -0.052 0.000 2.056 76 L HA -0.152 4.192 4.340 0.006 0.000 0.207 76 L C 2.583 179.450 176.870 -0.006 0.000 1.078 76 L CA 2.014 56.846 54.840 -0.014 0.000 0.749 76 L CB -0.858 41.193 42.059 -0.013 0.000 0.901 76 L HN 0.501 nan 8.230 nan 0.000 0.433 77 Q N -2.031 117.758 119.800 -0.018 0.000 2.230 77 Q HA -0.126 4.218 4.340 0.006 0.000 0.202 77 Q C 1.970 177.963 176.000 -0.011 0.000 0.963 77 Q CA 1.593 57.390 55.803 -0.009 0.000 0.866 77 Q CB -0.328 28.403 28.738 -0.011 0.000 0.931 77 Q HN 0.408 nan 8.270 nan 0.000 0.452 78 T N 0.821 115.359 114.554 -0.026 0.000 2.720 78 T HA -0.085 4.268 4.350 0.006 0.000 0.268 78 T C 0.955 175.648 174.700 -0.012 0.000 1.037 78 T CA 1.348 63.433 62.100 -0.025 0.000 1.144 78 T CB 0.012 68.853 68.868 -0.046 0.000 0.864 78 T HN 0.261 nan 8.240 nan 0.000 0.444 79 V N 0.546 120.458 119.914 -0.004 0.000 2.313 79 V HA 0.431 4.555 4.120 0.006 0.000 0.262 79 V C -2.914 173.197 176.094 0.030 0.000 1.011 79 V CA -2.893 59.410 62.300 0.005 0.000 0.858 79 V CB 0.763 32.585 31.823 -0.001 0.000 1.104 79 V HN 0.030 nan 8.190 nan 0.000 0.456 80 P HA 0.238 nan 4.420 nan 0.000 0.265 80 P C 1.177 178.526 177.300 0.082 0.000 1.193 80 P CA 1.839 64.967 63.100 0.046 0.000 0.765 80 P CB 1.383 33.101 31.700 0.030 0.000 0.823 81 G N 3.132 111.998 108.800 0.110 0.000 2.458 81 G HA2 -0.394 3.569 3.960 0.006 0.000 0.237 81 G HA3 -0.394 3.569 3.960 0.006 0.000 0.237 81 G C 1.210 176.324 174.900 0.356 0.000 1.113 81 G CA 0.607 45.815 45.100 0.180 0.000 0.655 81 G HN 0.583 nan 8.290 nan 0.000 0.513 82 Q N 0.203 120.171 119.800 0.281 0.000 2.224 82 Q HA 0.290 4.633 4.340 0.006 0.000 0.203 82 Q C 0.997 177.239 176.000 0.403 0.000 0.970 82 Q CA 0.995 56.973 55.803 0.292 0.000 0.865 82 Q CB -0.066 28.671 28.738 -0.001 0.000 0.922 82 Q HN 0.657 nan 8.270 nan 0.000 0.445 83 L N -1.101 120.312 121.223 0.316 0.000 2.327 83 L HA 0.472 4.816 4.340 0.006 0.000 0.258 83 L C 0.400 177.383 176.870 0.188 0.000 1.024 83 L CA -1.154 53.855 54.840 0.282 0.000 0.825 83 L CB 1.675 43.826 42.059 0.154 0.000 1.386 83 L HN -0.130 nan 8.230 nan 0.000 0.417 84 R N 0.624 121.188 120.500 0.106 0.000 2.610 84 R HA 0.367 4.710 4.340 0.006 0.000 0.171 84 R C 0.073 176.343 176.300 -0.051 0.000 0.892 84 R CA 0.506 56.587 56.100 -0.032 0.000 1.086 84 R CB -0.081 30.150 30.300 -0.115 0.000 1.320 84 R HN 0.871 nan 8.270 nan 0.000 0.582 85 G N 1.709 110.461 108.800 -0.080 0.000 2.880 85 G HA2 -0.210 3.754 3.960 0.006 0.000 0.686 85 G HA3 -0.210 3.754 3.960 0.006 0.000 0.686 85 G C -0.189 174.628 174.900 -0.139 0.000 1.505 85 G CA 0.070 45.105 45.100 -0.109 0.000 1.057 85 G HN 0.432 nan 8.290 nan 0.000 0.599 86 V N 0.648 120.464 119.914 -0.162 0.000 2.815 86 V HA 0.942 5.066 4.120 0.006 0.000 0.314 86 V C 0.748 176.709 176.094 -0.221 0.000 1.064 86 V CA 0.090 62.238 62.300 -0.253 0.000 0.952 86 V CB 1.569 33.268 31.823 -0.207 0.000 1.020 86 V HN 2.267 nan 8.190 nan 0.000 0.439 90 E N 0.376 120.559 120.200 -0.029 0.000 2.409 90 E HA 0.169 4.523 4.350 0.006 0.000 0.257 90 E C 0.816 177.345 176.600 -0.119 0.000 1.150 90 E CA -0.032 56.324 56.400 -0.072 0.000 0.942 90 E CB 0.974 30.635 29.700 -0.065 0.000 0.979 90 E HN 0.416 nan 8.360 nan 0.000 0.447 91 R N 1.274 121.651 120.500 -0.205 0.000 2.196 91 R HA -0.217 4.127 4.340 0.006 0.000 0.234 91 R C -0.373 175.810 176.300 -0.194 0.000 1.113 91 R CA 2.551 58.468 56.100 -0.306 0.000 0.899 91 R CB -0.568 29.528 30.300 -0.339 0.000 0.863 91 R HN 0.716 nan 8.270 nan 0.000 0.430 92 D N -0.262 120.054 120.400 -0.141 0.000 2.373 92 D HA 0.390 5.033 4.640 0.006 0.000 0.227 92 D C -1.088 175.171 176.300 -0.067 0.000 1.091 92 D CA -0.624 53.319 54.000 -0.095 0.000 0.840 92 D CB 1.712 42.461 40.800 -0.085 0.000 1.060 92 D HN -0.011 nan 8.370 nan 0.000 0.502 93 V N 1.781 121.662 119.914 -0.054 0.000 2.735 93 V HA 0.380 4.504 4.120 0.006 0.000 0.310 93 V C 0.060 176.126 176.094 -0.047 0.000 1.061 93 V CA -1.070 61.205 62.300 -0.041 0.000 0.913 93 V CB 1.891 33.700 31.823 -0.024 0.000 1.005 93 V HN 0.676 nan 8.190 nan 0.000 0.428 94 E N 3.955 124.128 120.200 -0.046 0.000 2.313 94 E HA 0.249 4.602 4.350 0.006 0.000 0.272 94 E C 0.324 176.880 176.600 -0.075 0.000 1.038 94 E CA -0.552 55.815 56.400 -0.054 0.000 0.863 94 E CB 1.261 30.935 29.700 -0.043 0.000 1.060 94 E HN 0.535 nan 8.360 nan 0.000 0.402 95 Q N 1.914 121.660 119.800 -0.089 0.000 2.152 95 Q HA -0.214 4.129 4.340 0.006 0.000 0.206 95 Q C 1.909 177.839 176.000 -0.116 0.000 0.985 95 Q CA 2.138 57.865 55.803 -0.127 0.000 0.863 95 Q CB -0.618 28.051 28.738 -0.116 0.000 0.904 95 Q HN 0.769 nan 8.270 nan 0.000 0.422 96 A N 1.146 123.920 122.820 -0.077 0.000 1.884 96 A HA -0.257 4.067 4.320 0.006 0.000 0.219 96 A C 2.395 179.947 177.584 -0.053 0.000 1.197 96 A CA 2.862 54.863 52.037 -0.059 0.000 0.637 96 A CB -1.181 17.795 19.000 -0.040 0.000 0.827 96 A HN 0.600 nan 8.150 nan 0.000 0.450 97 T N -2.550 111.978 114.554 -0.044 0.000 2.904 97 T HA -0.019 4.334 4.350 0.006 0.000 0.267 97 T C 1.623 176.314 174.700 -0.014 0.000 1.059 97 T CA 1.422 63.513 62.100 -0.015 0.000 1.137 97 T CB -0.404 68.466 68.868 0.003 0.000 0.879 97 T HN 0.104 nan 8.240 nan 0.000 0.467 98 L N 1.685 122.844 121.223 -0.106 0.000 2.093 98 L HA 0.235 4.579 4.340 0.006 0.000 0.208 98 L C 3.145 179.849 176.870 -0.276 0.000 1.085 98 L CA 1.599 56.269 54.840 -0.283 0.000 0.755 98 L CB -1.209 40.501 42.059 -0.582 0.000 0.904 98 L HN 0.410 nan 8.230 nan 0.000 0.435 99 A N -0.858 121.844 122.820 -0.197 0.000 1.858 99 A HA -0.177 4.147 4.320 0.006 0.000 0.216 99 A C 1.529 179.104 177.584 -0.015 0.000 1.190 99 A CA 0.810 52.773 52.037 -0.124 0.000 0.617 99 A CB -0.564 18.374 19.000 -0.103 0.000 0.827 99 A HN 0.422 nan 8.150 nan 0.000 0.443 103 R N 0.285 120.855 120.500 0.118 0.000 2.189 103 R HA 0.165 4.509 4.340 0.006 0.000 0.218 103 R C 1.260 177.592 176.300 0.054 0.000 1.074 103 R CA 1.337 57.475 56.100 0.064 0.000 0.991 103 R CB -0.221 30.104 30.300 0.040 0.000 0.883 103 R HN 0.557 nan 8.270 nan 0.000 0.457 104 L N -1.624 119.639 121.223 0.067 0.000 2.446 104 L HA 0.195 4.538 4.340 0.006 0.000 0.219 104 L C 1.275 178.160 176.870 0.026 0.000 1.116 104 L CA 0.793 55.658 54.840 0.041 0.000 0.844 104 L CB 0.477 42.559 42.059 0.038 0.000 0.970 104 L HN 0.551 nan 8.230 nan 0.000 0.457 105 G N -0.204 108.615 108.800 0.032 0.000 2.273 105 G HA2 -0.204 3.759 3.960 0.006 0.000 0.162 105 G HA3 -0.204 3.759 3.960 0.006 0.000 0.162 105 G C 0.073 174.939 174.900 -0.055 0.000 1.006 105 G CA -0.032 45.063 45.100 -0.009 0.000 0.704 105 G HN 0.060 nan 8.290 nan 0.000 0.487 106 V N 0.552 120.418 119.914 -0.080 0.000 2.530 106 V HA 0.811 4.935 4.120 0.006 0.000 0.282 106 V C 0.973 176.730 176.094 -0.561 0.000 1.048 106 V CA -0.003 62.109 62.300 -0.312 0.000 0.997 106 V CB 1.340 32.914 31.823 -0.416 0.000 0.987 106 V HN 0.195 nan 8.190 nan 0.000 0.477 107 R N 4.351 124.488 120.500 -0.606 0.000 2.543 107 R HA 0.552 4.895 4.340 0.006 0.000 0.323 107 R C 0.289 176.023 176.300 -0.943 0.000 1.002 107 R CA 0.557 56.263 56.100 -0.656 0.000 1.106 107 R CB 0.796 30.997 30.300 -0.165 0.000 1.280 107 R HN 1.046 nan 8.270 nan 0.000 0.549 108 G N -1.250 106.782 108.800 -1.280 0.000 2.559 108 G HA2 0.451 4.415 3.960 0.006 0.000 0.291 108 G HA3 0.451 4.415 3.960 0.006 0.000 0.291 108 G C -1.702 172.728 174.900 -0.784 0.000 1.424 108 G CA -0.245 44.150 45.100 -1.175 0.000 0.786 108 G HN 0.077 nan 8.290 nan 0.000 0.485 109 V N -2.263 117.380 119.914 -0.451 0.000 2.789 109 V HA 0.881 5.005 4.120 0.006 0.000 0.311 109 V C -0.466 175.537 176.094 -0.151 0.000 1.073 109 V CA -1.234 60.945 62.300 -0.201 0.000 0.921 109 V CB 1.939 33.768 31.823 0.009 0.000 1.009 109 V HN 0.909 nan 8.190 nan 0.000 0.426 110 R N 2.950 123.395 120.500 -0.091 0.000 2.393 110 R HA 0.613 4.957 4.340 0.006 0.000 0.315 110 R C 0.194 176.499 176.300 0.008 0.000 0.952 110 R CA -0.688 55.388 56.100 -0.040 0.000 0.842 110 R CB 1.831 32.109 30.300 -0.037 0.000 1.163 110 R HN 0.975 nan 8.270 nan 0.000 0.450 111 L N 2.492 123.725 121.223 0.017 0.000 2.095 111 L HA -0.026 4.318 4.340 0.006 0.000 0.204 111 L C 0.539 177.438 176.870 0.048 0.000 1.080 111 L CA 0.582 55.447 54.840 0.042 0.000 0.759 111 L CB -0.439 41.580 42.059 -0.066 0.000 0.914 111 L HN 0.815 nan 8.230 nan 0.000 0.439 112 N N 0.737 119.467 118.700 0.050 0.000 2.537 112 N HA -0.159 4.585 4.740 0.006 0.000 0.286 112 N C -0.682 174.850 175.510 0.036 0.000 1.245 112 N CA 0.053 53.156 53.050 0.088 0.000 0.704 112 N CB -0.343 38.204 38.487 0.100 0.000 0.910 112 N HN 0.010 nan 8.380 nan 0.000 0.542 116 Q N 1.057 120.852 119.800 -0.008 0.000 2.445 116 Q HA 0.323 4.667 4.340 0.006 0.000 0.281 116 Q C -0.554 175.452 176.000 0.010 0.000 1.101 116 Q CA -0.593 55.214 55.803 0.006 0.000 0.833 116 Q CB 2.169 30.911 28.738 0.008 0.000 1.416 116 Q HN 0.492 nan 8.270 nan 0.000 0.451 120 D N 2.094 122.459 120.400 -0.059 0.000 2.499 120 D HA 0.133 4.776 4.640 0.006 0.000 0.225 120 D C 1.275 177.525 176.300 -0.084 0.000 1.124 120 D CA -0.442 53.538 54.000 -0.033 0.000 0.938 120 D CB 0.474 41.318 40.800 0.073 0.000 1.014 120 D HN 0.168 nan 8.370 nan 0.000 0.517 121 L N 2.082 123.159 121.223 -0.242 0.000 2.127 121 L HA -0.123 4.221 4.340 0.006 0.000 0.211 121 L C 2.177 179.101 176.870 0.091 0.000 1.089 121 L CA 1.240 55.953 54.840 -0.211 0.000 0.757 121 L CB -1.392 40.523 42.059 -0.240 0.000 0.899 121 L HN 0.387 nan 8.230 nan 0.000 0.434 122 T N -0.464 114.158 114.554 0.114 0.000 3.113 122 T HA 0.064 4.417 4.350 0.006 0.000 0.263 122 T C 1.150 175.954 174.700 0.173 0.000 1.143 122 T CA 0.445 62.652 62.100 0.178 0.000 1.090 122 T CB -0.328 68.598 68.868 0.097 0.000 0.922 122 T HN 0.462 nan 8.240 nan 0.000 0.521 123 G N -0.243 108.660 108.800 0.172 0.000 2.583 123 G HA2 0.442 4.405 3.960 0.006 0.000 0.275 123 G HA3 0.442 4.405 3.960 0.006 0.000 0.275 123 G C 0.948 175.968 174.900 0.201 0.000 1.342 123 G CA 0.076 45.283 45.100 0.178 0.000 1.030 123 G HN 0.328 nan 8.290 nan 0.000 0.520 124 A N -1.426 121.488 122.820 0.156 0.000 2.343 124 A HA 0.180 4.504 4.320 0.006 0.000 0.223 124 A C 1.917 179.559 177.584 0.097 0.000 1.214 124 A CA 0.906 53.018 52.037 0.125 0.000 0.900 124 A CB -0.029 19.018 19.000 0.079 0.000 0.942 124 A HN 0.686 nan 8.150 nan 0.000 0.507 125 Q N -2.441 117.422 119.800 0.105 0.000 2.403 125 Q HA 0.029 4.373 4.340 0.006 0.000 0.203 125 Q C 0.931 176.832 176.000 -0.164 0.000 0.932 125 Q CA 0.323 56.107 55.803 -0.031 0.000 0.945 125 Q CB -0.201 28.503 28.738 -0.057 0.000 1.045 125 Q HN 0.719 nan 8.270 nan 0.000 0.511 126 W N 0.237 121.539 121.300 0.004 0.000 2.942 126 W HA 0.350 5.013 4.660 0.006 0.000 0.260 126 W C 2.167 178.656 176.519 -0.049 0.000 1.101 126 W CA -0.524 56.804 57.345 -0.028 0.000 1.436 126 W CB 0.568 30.005 29.460 -0.038 0.000 0.883 126 W HN 0.024 nan 8.180 nan 0.000 0.646 127 R N 1.213 121.842 120.500 0.215 0.000 2.103 127 R HA -0.189 4.155 4.340 0.006 0.000 0.242 127 R C -0.833 175.527 176.300 0.100 0.000 1.142 127 R CA 2.162 58.374 56.100 0.186 0.000 0.960 127 R CB -1.396 29.062 30.300 0.263 0.000 0.858 127 R HN 0.001 nan 8.270 nan 0.000 0.439 128 P HA -0.213 nan 4.420 nan 0.000 0.217 128 P C 1.218 178.517 177.300 -0.003 0.000 1.151 128 P CA 1.079 64.188 63.100 0.014 0.000 0.849 128 P CB -0.065 31.622 31.700 -0.022 0.000 0.787 129 L N -1.280 119.941 121.223 -0.004 0.000 2.168 129 L HA 0.019 4.363 4.340 0.006 0.000 0.203 129 L C 1.994 178.862 176.870 -0.003 0.000 1.078 129 L CA 1.378 56.218 54.840 -0.001 0.000 0.780 129 L CB -1.174 40.894 42.059 0.015 0.000 0.939 129 L HN -0.025 nan 8.230 nan 0.000 0.451 130 L N 0.106 121.306 121.223 -0.040 0.000 2.127 130 L HA -0.224 4.120 4.340 0.006 0.000 0.211 130 L C 2.491 179.313 176.870 -0.079 0.000 1.089 130 L CA 1.295 56.025 54.840 -0.183 0.000 0.757 130 L CB -0.367 41.298 42.059 -0.656 0.000 0.899 130 L HN 0.340 nan 8.230 nan 0.000 0.434 131 E N -0.555 119.652 120.200 0.011 0.000 2.072 131 E HA -0.127 4.227 4.350 0.006 0.000 0.190 131 E C 2.339 178.938 176.600 -0.002 0.000 0.982 131 E CA 0.351 56.787 56.400 0.060 0.000 0.803 131 E CB 0.031 29.778 29.700 0.079 0.000 0.755 131 E HN 0.321 nan 8.360 nan 0.000 0.453 132 R N 1.042 121.525 120.500 -0.029 0.000 2.083 132 R HA -0.154 4.190 4.340 0.006 0.000 0.237 132 R C 2.603 178.826 176.300 -0.128 0.000 1.137 132 R CA 1.268 57.321 56.100 -0.079 0.000 0.951 132 R CB -0.862 29.391 30.300 -0.079 0.000 0.851 132 R HN 0.401 nan 8.270 nan 0.000 0.434 133 I N -1.885 118.640 120.570 -0.075 0.000 2.546 133 I HA 0.022 4.196 4.170 0.006 0.000 0.255 133 I C 1.956 178.046 176.117 -0.046 0.000 1.163 133 I CA 1.712 62.975 61.300 -0.061 0.000 1.457 133 I CB -0.562 37.500 38.000 0.102 0.000 1.092 133 I HN 0.004 nan 8.210 nan 0.000 0.434 134 G N 1.097 109.887 108.800 -0.016 0.000 2.404 134 G HA2 -0.278 3.686 3.960 0.006 0.000 0.215 134 G HA3 -0.278 3.686 3.960 0.006 0.000 0.215 134 G C 1.565 176.450 174.900 -0.024 0.000 1.174 134 G CA 0.831 45.941 45.100 0.017 0.000 0.780 134 G HN 0.621 nan 8.290 nan 0.000 0.537 135 E N -0.384 119.780 120.200 -0.059 0.000 2.338 135 E HA -0.138 4.216 4.350 0.006 0.000 0.197 135 E C 2.274 178.790 176.600 -0.139 0.000 1.007 135 E CA 0.791 57.143 56.400 -0.079 0.000 0.849 135 E CB 0.017 29.669 29.700 -0.080 0.000 0.774 135 E HN 0.434 nan 8.360 nan 0.000 0.506 136 Q N -0.909 118.752 119.800 -0.230 0.000 2.408 136 Q HA 0.125 4.469 4.340 0.006 0.000 0.205 136 Q C 1.098 176.968 176.000 -0.216 0.000 0.919 136 Q CA 0.977 56.554 55.803 -0.376 0.000 0.932 136 Q CB 0.655 28.863 28.738 -0.882 0.000 1.058 136 Q HN 0.395 nan 8.270 nan 0.000 0.517 137 G N -1.161 107.593 108.800 -0.076 0.000 2.176 137 G HA2 -0.224 3.740 3.960 0.006 0.000 0.253 137 G HA3 -0.224 3.740 3.960 0.006 0.000 0.253 137 G C -0.420 174.584 174.900 0.174 0.000 0.979 137 G CA 0.101 45.226 45.100 0.042 0.000 0.641 137 G HN 0.184 nan 8.290 nan 0.000 0.530 138 W N 3.235 124.498 121.300 -0.061 0.000 2.170 138 W HA 0.481 5.144 4.660 0.005 0.000 0.342 138 W C 1.391 177.852 176.519 -0.096 0.000 1.294 138 W CA -0.058 57.226 57.345 -0.102 0.000 1.246 138 W CB 0.061 29.438 29.460 -0.139 0.000 1.156 138 W HN 0.464 nan 8.180 nan 0.000 0.572 139 H N 0.040 119.101 119.070 -0.016 0.000 2.499 139 H HA 0.591 5.151 4.556 0.006 0.000 0.352 139 H C -0.700 174.598 175.328 -0.050 0.000 1.237 139 H CA -1.008 54.985 56.048 -0.092 0.000 1.343 139 H CB 1.038 30.629 29.762 -0.285 0.000 1.578 139 H HN 0.242 nan 8.280 nan 0.000 0.577 140 V N 0.852 120.777 119.914 0.019 0.000 2.409 140 V HA 0.218 4.341 4.120 0.006 0.000 0.291 140 V C -0.207 175.903 176.094 0.027 0.000 1.020 140 V CA -0.616 61.666 62.300 -0.030 0.000 0.848 140 V CB 1.035 32.852 31.823 -0.010 0.000 0.990 140 V HN 0.901 nan 8.190 nan 0.000 0.430 141 E N 5.052 125.246 120.200 -0.010 0.000 2.227 141 E HA 0.423 4.776 4.350 0.006 0.000 0.282 141 E C -1.369 175.250 176.600 0.032 0.000 1.015 141 E CA -0.697 55.729 56.400 0.043 0.000 0.823 141 E CB 1.450 31.169 29.700 0.033 0.000 1.081 141 E HN 0.555 nan 8.360 nan 0.000 0.396 142 L N 3.465 124.716 121.223 0.046 0.000 2.334 142 L HA 0.360 4.704 4.340 0.006 0.000 0.273 142 L C -0.662 176.278 176.870 0.117 0.000 1.013 142 L CA -0.576 54.296 54.840 0.053 0.000 0.816 142 L CB 1.348 43.427 42.059 0.034 0.000 1.278 142 L HN 0.535 nan 8.230 nan 0.000 0.431 143 H N 3.629 122.691 119.070 -0.012 0.000 3.198 143 H HA 0.636 5.195 4.556 0.006 0.000 0.317 143 H C -1.065 174.275 175.328 0.019 0.000 1.178 143 H CA -0.433 55.613 56.048 -0.004 0.000 1.609 143 H CB 0.631 30.399 29.762 0.009 0.000 1.819 143 H HN 0.639 nan 8.280 nan 0.000 0.533 144 R N 2.493 123.002 120.500 0.014 0.000 2.741 144 R HA 0.231 4.574 4.340 0.006 0.000 0.276 144 R C -0.836 175.476 176.300 0.020 0.000 1.028 144 R CA -0.860 55.198 56.100 -0.070 0.000 0.865 144 R CB 1.185 31.458 30.300 -0.045 0.000 1.268 144 R HN 0.504 nan 8.270 nan 0.000 0.475 145 Q N 0.579 120.384 119.800 0.008 0.000 2.333 145 Q HA -0.039 4.305 4.340 0.006 0.000 0.299 145 Q C 0.921 176.971 176.000 0.084 0.000 1.067 145 Q CA 0.414 56.245 55.803 0.047 0.000 0.943 145 Q CB 0.650 29.405 28.738 0.029 0.000 1.233 145 Q HN 0.467 nan 8.270 nan 0.000 0.401 146 V N 2.549 122.541 119.914 0.129 0.000 2.546 146 V HA -0.327 3.797 4.120 0.006 0.000 0.254 146 V C 1.716 177.888 176.094 0.130 0.000 1.076 146 V CA 2.455 64.862 62.300 0.178 0.000 1.087 146 V CB -0.709 31.286 31.823 0.288 0.000 0.674 146 V HN 0.939 nan 8.190 nan 0.000 0.470 147 A N -0.748 122.129 122.820 0.096 0.000 1.978 147 A HA -0.236 4.088 4.320 0.006 0.000 0.220 147 A C 1.938 179.555 177.584 0.054 0.000 1.170 147 A CA 2.096 54.175 52.037 0.071 0.000 0.636 147 A CB -0.466 18.564 19.000 0.050 0.000 0.810 147 A HN 0.654 nan 8.150 nan 0.000 0.448 148 D N -0.789 119.638 120.400 0.045 0.000 2.367 148 D HA 0.074 4.718 4.640 0.006 0.000 0.207 148 D C 1.724 178.041 176.300 0.029 0.000 1.034 148 D CA -0.033 53.984 54.000 0.027 0.000 0.861 148 D CB 0.036 40.841 40.800 0.008 0.000 0.943 148 D HN 0.270 nan 8.370 nan 0.000 0.515 149 I N 2.616 123.217 120.570 0.052 0.000 2.099 149 I HA -0.194 3.979 4.170 0.006 0.000 0.239 149 I C -0.526 175.619 176.117 0.046 0.000 1.066 149 I CA 1.492 62.825 61.300 0.054 0.000 1.324 149 I CB -2.511 35.541 38.000 0.086 0.000 1.037 149 I HN 0.016 nan 8.210 nan 0.000 0.401 150 P HA -0.113 nan 4.420 nan 0.000 0.220 150 P C 1.968 179.291 177.300 0.037 0.000 1.144 150 P CA 1.336 64.466 63.100 0.050 0.000 0.800 150 P CB -0.003 31.728 31.700 0.051 0.000 0.772 151 V N -0.312 119.618 119.914 0.027 0.000 2.535 151 V HA -0.145 3.979 4.120 0.006 0.000 0.246 151 V C 3.210 179.307 176.094 0.006 0.000 1.045 151 V CA 1.827 64.136 62.300 0.016 0.000 1.058 151 V CB -1.430 30.399 31.823 0.010 0.000 0.689 151 V HN -0.001 nan 8.190 nan 0.000 0.461 152 L N -0.722 120.498 121.223 -0.005 0.000 2.156 152 L HA 0.036 4.380 4.340 0.006 0.000 0.208 152 L C 2.546 179.414 176.870 -0.003 0.000 1.095 152 L CA 2.116 56.938 54.840 -0.030 0.000 0.770 152 L CB -1.348 40.681 42.059 -0.049 0.000 0.914 152 L HN 0.252 nan 8.230 nan 0.000 0.439 153 V N -0.794 119.133 119.914 0.021 0.000 2.358 153 V HA -0.219 3.905 4.120 0.006 0.000 0.246 153 V C 2.778 178.904 176.094 0.053 0.000 1.047 153 V CA 1.919 64.243 62.300 0.040 0.000 1.035 153 V CB -0.754 31.099 31.823 0.049 0.000 0.658 153 V HN 0.676 nan 8.190 nan 0.000 0.452 154 R N -0.377 120.151 120.500 0.046 0.000 2.235 154 R HA 0.009 4.353 4.340 0.006 0.000 0.213 154 R C 2.214 178.547 176.300 0.056 0.000 1.059 154 R CA 1.065 57.193 56.100 0.047 0.000 0.997 154 R CB -0.247 30.075 30.300 0.036 0.000 0.884 154 R HN 0.553 nan 8.270 nan 0.000 0.462 155 A N 0.461 123.317 122.820 0.060 0.000 1.935 155 A HA 0.012 4.336 4.320 0.006 0.000 0.214 155 A C 1.865 179.569 177.584 0.200 0.000 1.178 155 A CA 0.628 52.719 52.037 0.091 0.000 0.640 155 A CB -0.035 18.991 19.000 0.045 0.000 0.825 155 A HN 0.172 nan 8.150 nan 0.000 0.447 156 L N -0.826 120.496 121.223 0.165 0.000 2.558 156 L HA -0.012 4.332 4.340 0.006 0.000 0.225 156 L C 2.432 179.464 176.870 0.270 0.000 1.128 156 L CA 0.396 55.390 54.840 0.257 0.000 0.868 156 L CB -0.210 41.899 42.059 0.083 0.000 1.006 156 L HN 0.381 nan 8.230 nan 0.000 0.454 157 Q N 1.168 121.063 119.800 0.158 0.000 2.045 157 Q HA -0.171 4.172 4.340 0.006 0.000 0.206 157 Q C -0.410 175.639 176.000 0.082 0.000 0.991 157 Q CA 2.226 58.091 55.803 0.104 0.000 0.851 157 Q CB -1.006 27.770 28.738 0.063 0.000 0.911 157 Q HN 0.295 nan 8.270 nan 0.000 0.418 158 P HA -0.193 nan 4.420 nan 0.000 0.216 158 P C 0.467 177.699 177.300 -0.112 0.000 1.150 158 P CA 1.376 64.416 63.100 -0.100 0.000 0.837 158 P CB -0.291 31.267 31.700 -0.235 0.000 0.786 159 Y N 0.480 120.798 120.300 0.030 0.000 2.651 159 Y HA 0.124 4.678 4.550 0.006 0.000 0.296 159 Y C 1.852 177.773 175.900 0.036 0.000 1.150 159 Y CA 0.945 59.066 58.100 0.034 0.000 1.348 159 Y CB -1.366 37.118 38.460 0.040 0.000 0.983 159 Y HN 0.068 nan 8.280 nan 0.000 0.555 160 G N 0.925 109.815 108.800 0.151 0.000 2.350 160 G HA2 -0.186 3.777 3.960 0.006 0.000 0.298 160 G HA3 -0.186 3.777 3.960 0.006 0.000 0.298 160 G C -0.641 174.337 174.900 0.129 0.000 1.037 160 G CA 0.422 45.590 45.100 0.112 0.000 1.074 160 G HN 0.338 nan 8.290 nan 0.000 0.511 161 L N -3.434 117.880 121.223 0.150 0.000 2.327 161 L HA 0.853 5.196 4.340 0.006 0.000 0.258 161 L C -0.243 176.728 176.870 0.169 0.000 1.024 161 L CA -2.055 52.871 54.840 0.144 0.000 0.825 161 L CB 0.648 42.785 42.059 0.129 0.000 1.386 161 L HN -0.065 nan 8.230 nan 0.000 0.417 162 D N 1.334 121.843 120.400 0.182 0.000 2.424 162 D HA 0.430 5.074 4.640 0.006 0.000 0.244 162 D C -0.403 176.028 176.300 0.218 0.000 1.134 162 D CA 0.826 54.985 54.000 0.264 0.000 0.881 162 D CB 1.095 41.902 40.800 0.013 0.000 1.191 162 D HN 0.476 nan 8.370 nan 0.000 0.445 163 I N 1.850 122.588 120.570 0.279 0.000 2.410 163 I HA 0.164 4.338 4.170 0.006 0.000 0.286 163 I C -0.434 175.804 176.117 0.202 0.000 1.009 163 I CA -0.907 60.501 61.300 0.180 0.000 1.111 163 I CB 1.925 39.994 38.000 0.115 0.000 1.262 163 I HN -0.095 nan 8.210 nan 0.000 0.443 164 V N 7.380 127.384 119.914 0.151 0.000 2.350 164 V HA 0.417 4.541 4.120 0.006 0.000 0.276 164 V C 0.200 176.336 176.094 0.070 0.000 1.028 164 V CA -0.420 61.953 62.300 0.122 0.000 0.860 164 V CB 1.545 33.428 31.823 0.100 0.000 0.990 164 V HN 0.487 nan 8.190 nan 0.000 0.453 165 I N 4.194 124.783 120.570 0.031 0.000 2.331 165 I HA 0.336 4.509 4.170 0.006 0.000 0.292 165 I C -0.208 175.888 176.117 -0.034 0.000 0.998 165 I CA -0.480 60.827 61.300 0.011 0.000 1.267 165 I CB 1.303 39.307 38.000 0.007 0.000 1.386 165 I HN 0.507 nan 8.210 nan 0.000 0.476 166 D N 5.406 125.758 120.400 -0.080 0.000 2.302 166 D HA 0.148 4.791 4.640 0.006 0.000 0.248 166 D C 0.096 176.246 176.300 -0.251 0.000 1.094 166 D CA 0.212 54.010 54.000 -0.337 0.000 0.897 166 D CB 0.364 40.800 40.800 -0.608 0.000 1.200 166 D HN 0.397 nan 8.370 nan 0.000 0.429 167 H N 2.619 121.602 119.070 -0.145 0.000 2.499 167 H HA -0.233 4.326 4.556 0.006 0.000 0.321 167 H C 0.579 176.069 175.328 0.269 0.000 1.026 167 H CA 0.057 56.093 56.048 -0.020 0.000 1.077 167 H CB -1.967 27.784 29.762 -0.019 0.000 1.612 167 H HN 0.573 nan 8.280 nan 0.000 0.374 168 F N -0.956 119.108 119.950 0.190 0.000 2.987 168 F HA -0.296 4.235 4.527 0.006 0.000 0.309 168 F C 1.908 177.923 175.800 0.359 0.000 0.724 168 F CA 2.396 60.570 58.000 0.290 0.000 1.079 168 F CB -1.508 37.676 39.000 0.307 0.000 1.432 168 F HN 0.873 nan 8.300 nan 0.000 0.351 169 G N -0.739 108.290 108.800 0.382 0.000 2.159 169 G HA2 -0.238 3.725 3.960 0.006 0.000 0.227 169 G HA3 -0.238 3.725 3.960 0.006 0.000 0.227 169 G C 0.390 175.478 174.900 0.313 0.000 0.986 169 G CA 0.224 45.518 45.100 0.324 0.000 0.651 169 G HN 0.680 nan 8.290 nan 0.000 0.523 170 R N -0.756 119.945 120.500 0.335 0.000 3.264 170 R HA -0.141 4.203 4.340 0.006 0.000 0.251 170 R C -1.676 174.720 176.300 0.159 0.000 0.971 170 R CA 1.315 57.566 56.100 0.252 0.000 0.658 170 R CB -1.310 29.138 30.300 0.246 0.000 1.095 170 R HN 0.584 nan 8.270 nan 0.000 0.443 171 P HA 0.193 nan 4.420 nan 0.000 0.306 171 P C -0.938 176.232 177.300 -0.217 0.000 1.309 171 P CA -0.280 62.823 63.100 0.006 0.000 0.759 171 P CB 0.723 32.429 31.700 0.010 0.000 1.314 172 D N -0.695 119.500 120.400 -0.342 0.000 2.412 172 D HA 0.303 4.947 4.640 0.006 0.000 0.224 172 D C 1.228 177.073 176.300 -0.758 0.000 1.093 172 D CA -0.282 53.484 54.000 -0.390 0.000 0.850 172 D CB 1.245 41.911 40.800 -0.224 0.000 1.046 172 D HN 0.246 nan 8.370 nan 0.000 0.507 173 A N 4.353 126.696 122.820 -0.796 0.000 1.986 173 A HA -0.212 4.112 4.320 0.006 0.000 0.220 173 A C 1.294 178.567 177.584 -0.519 0.000 1.171 173 A CA 1.128 52.605 52.037 -0.934 0.000 0.640 173 A CB -0.137 18.608 19.000 -0.425 0.000 0.811 173 A HN 0.633 nan 8.150 nan 0.000 0.451 174 R N -1.833 118.475 120.500 -0.320 0.000 4.017 174 R HA 0.514 4.858 4.340 0.006 0.000 0.272 174 R C 0.235 176.448 176.300 -0.145 0.000 1.516 174 R CA -0.420 55.580 56.100 -0.167 0.000 1.519 174 R CB 0.333 30.570 30.300 -0.106 0.000 1.422 174 R HN 0.144 nan 8.270 nan 0.000 0.719 175 R N 0.225 120.626 120.500 -0.164 0.000 2.517 175 R HA 0.171 4.515 4.340 0.006 0.000 0.228 175 R C 0.213 176.508 176.300 -0.008 0.000 0.950 175 R CA 0.705 56.751 56.100 -0.089 0.000 1.314 175 R CB 1.324 31.552 30.300 -0.119 0.000 1.739 175 R HN 0.656 nan 8.270 nan 0.000 0.481 176 G N 0.859 109.691 108.800 0.052 0.000 2.710 176 G HA2 -0.225 3.739 3.960 0.006 0.000 0.668 176 G HA3 -0.225 3.739 3.960 0.006 0.000 0.668 176 G C 0.364 175.440 174.900 0.294 0.000 1.320 176 G CA -0.251 44.960 45.100 0.185 0.000 0.860 176 G HN 0.042 nan 8.290 nan 0.000 0.538 177 L N 0.734 122.091 121.223 0.223 0.000 2.446 177 L HA 0.250 4.593 4.340 0.006 0.000 0.219 177 L C 2.676 179.742 176.870 0.325 0.000 1.116 177 L CA 1.143 56.149 54.840 0.276 0.000 0.844 177 L CB -0.195 41.981 42.059 0.195 0.000 0.970 177 L HN 0.785 nan 8.230 nan 0.000 0.457 178 G N -0.707 108.210 108.800 0.197 0.000 3.181 178 G HA2 0.031 3.995 3.960 0.006 0.000 0.219 178 G HA3 0.031 3.995 3.960 0.006 0.000 0.219 178 G C 0.583 175.572 174.900 0.148 0.000 1.182 178 G CA -0.385 44.806 45.100 0.152 0.000 0.791 178 G HN 0.277 nan 8.290 nan 0.000 0.537 179 Q N 0.495 120.406 119.800 0.185 0.000 2.427 179 Q HA -0.022 4.322 4.340 0.006 0.000 0.310 179 Q C -0.940 175.145 176.000 0.142 0.000 1.167 179 Q CA -0.549 55.340 55.803 0.144 0.000 0.991 179 Q CB 0.924 29.757 28.738 0.158 0.000 1.287 179 Q HN 0.132 nan 8.270 nan 0.000 0.443 180 P HA -0.181 nan 4.420 nan 0.000 0.218 180 P C 0.595 177.956 177.300 0.101 0.000 1.148 180 P CA 1.925 65.075 63.100 0.083 0.000 0.822 180 P CB 0.226 31.961 31.700 0.058 0.000 0.784 181 G N -1.839 107.045 108.800 0.140 0.000 2.724 181 G HA2 -0.081 3.883 3.960 0.006 0.000 0.205 181 G HA3 -0.081 3.883 3.960 0.006 0.000 0.205 181 G C 1.165 176.188 174.900 0.203 0.000 1.112 181 G CA -0.167 45.023 45.100 0.149 0.000 0.793 181 G HN 0.099 nan 8.290 nan 0.000 0.526 182 F N 2.516 122.536 119.950 0.117 0.000 2.234 182 F HA 0.173 4.703 4.527 0.006 0.000 0.299 182 F C 2.684 178.558 175.800 0.123 0.000 1.087 182 F CA 0.994 59.087 58.000 0.156 0.000 1.340 182 F CB 0.124 39.254 39.000 0.216 0.000 1.031 182 F HN 0.206 nan 8.300 nan 0.000 0.500 183 A N 0.193 123.134 122.820 0.201 0.000 1.858 183 A HA -0.223 4.100 4.320 0.006 0.000 0.216 183 A C 2.093 179.672 177.584 -0.008 0.000 1.190 183 A CA 1.917 54.007 52.037 0.088 0.000 0.617 183 A CB -0.911 18.143 19.000 0.091 0.000 0.827 183 A HN 0.488 nan 8.150 nan 0.000 0.443 184 E N -0.296 119.913 120.200 0.015 0.000 2.209 184 E HA -0.154 4.200 4.350 0.006 0.000 0.196 184 E C 1.887 178.480 176.600 -0.012 0.000 0.993 184 E CA 0.750 57.151 56.400 0.001 0.000 0.819 184 E CB -0.218 29.500 29.700 0.029 0.000 0.745 184 E HN 0.491 nan 8.360 nan 0.000 0.477 185 L N 0.824 122.018 121.223 -0.048 0.000 2.056 185 L HA -0.116 4.227 4.340 0.006 0.000 0.207 185 L C 1.838 178.678 176.870 -0.051 0.000 1.078 185 L CA 1.566 56.377 54.840 -0.049 0.000 0.749 185 L CB -0.384 41.551 42.059 -0.207 0.000 0.901 185 L HN 0.220 nan 8.230 nan 0.000 0.433 186 L N -0.747 120.350 121.223 -0.211 0.000 2.610 186 L HA -0.033 4.311 4.340 0.006 0.000 0.232 186 L C 1.061 177.572 176.870 -0.599 0.000 1.149 186 L CA 0.370 55.058 54.840 -0.253 0.000 0.872 186 L CB -0.494 41.428 42.059 -0.228 0.000 0.992 186 L HN 0.225 nan 8.230 nan 0.000 0.447 187 T N -1.570 112.769 114.554 -0.359 0.000 3.087 187 T HA 0.184 4.537 4.350 0.006 0.000 0.283 187 T C 0.266 174.941 174.700 -0.043 0.000 0.956 187 T CA -0.398 61.476 62.100 -0.378 0.000 0.894 187 T CB 0.502 69.250 68.868 -0.199 0.000 1.160 187 T HN -0.065 nan 8.240 nan 0.000 0.532 188 L N 3.797 125.113 121.223 0.155 0.000 2.503 188 L HA 0.218 4.562 4.340 0.006 0.000 0.287 188 L C 0.613 177.578 176.870 0.158 0.000 1.252 188 L CA 0.430 55.366 54.840 0.160 0.000 0.835 188 L CB 0.471 42.646 42.059 0.193 0.000 1.099 188 L HN 0.226 nan 8.230 nan 0.000 0.516 189 S N 1.573 117.327 115.700 0.090 0.000 3.315 189 S HA 0.583 5.057 4.470 0.006 0.000 0.195 189 S C 0.090 174.719 174.600 0.048 0.000 1.394 189 S CA -0.254 57.981 58.200 0.058 0.000 0.983 189 S CB -0.173 63.050 63.200 0.038 0.000 1.370 189 S HN 0.918 nan 8.310 nan 0.000 0.491 190 G N 1.968 110.792 108.800 0.040 0.000 2.377 190 G HA2 0.345 4.309 3.960 0.006 0.000 0.316 190 G HA3 0.345 4.309 3.960 0.006 0.000 0.316 190 G C 0.223 175.114 174.900 -0.015 0.000 1.115 190 G CA -1.186 43.938 45.100 0.039 0.000 0.952 190 G HN 0.642 nan 8.290 nan 0.000 0.441 191 R N 2.535 123.028 120.500 -0.012 0.000 4.886 191 R HA 0.161 4.505 4.340 0.006 0.000 0.181 191 R C 1.569 177.833 176.300 -0.059 0.000 1.989 191 R CA 0.501 56.586 56.100 -0.026 0.000 1.623 191 R CB -0.111 30.186 30.300 -0.003 0.000 1.383 191 R HN 0.882 nan 8.270 nan 0.000 0.847 192 G N 1.244 109.976 108.800 -0.113 0.000 2.186 192 G HA2 -0.334 3.630 3.960 0.006 0.000 0.266 192 G HA3 -0.334 3.630 3.960 0.006 0.000 0.266 192 G C 0.868 175.558 174.900 -0.350 0.000 0.982 192 G CA 0.322 45.288 45.100 -0.223 0.000 0.670 192 G HN 0.392 nan 8.290 nan 0.000 0.533 193 K N -0.408 119.882 120.400 -0.184 0.000 2.387 193 K HA 0.340 4.664 4.320 0.006 0.000 0.198 193 K C 0.548 177.140 176.600 -0.014 0.000 1.022 193 K CA 0.274 56.546 56.287 -0.025 0.000 1.128 193 K CB 1.191 33.752 32.500 0.103 0.000 0.853 193 K HN 0.484 nan 8.250 nan 0.000 0.523 194 V N 0.799 120.542 119.914 -0.285 0.000 2.384 194 V HA 0.385 4.509 4.120 0.006 0.000 0.287 194 V C -1.175 174.595 176.094 -0.540 0.000 1.020 194 V CA -0.834 61.324 62.300 -0.236 0.000 0.850 194 V CB 1.041 32.735 31.823 -0.215 0.000 0.987 194 V HN 0.157 nan 8.190 nan 0.000 0.436 195 W N 4.724 125.855 121.300 -0.283 0.000 2.570 195 W HA 0.702 5.366 4.660 0.007 0.000 0.337 195 W C -0.686 175.658 176.519 -0.292 0.000 1.067 195 W CA -0.678 56.502 57.345 -0.276 0.000 1.229 195 W CB 2.155 31.495 29.460 -0.200 0.000 1.355 195 W HN 0.536 nan 8.180 nan 0.000 0.555 196 V N 3.921 123.790 119.914 -0.076 0.000 2.577 196 V HA 0.391 4.515 4.120 0.006 0.000 0.303 196 V C -0.614 175.452 176.094 -0.047 0.000 1.042 196 V CA -0.934 61.310 62.300 -0.094 0.000 0.872 196 V CB 1.749 33.471 31.823 -0.169 0.000 0.998 196 V HN 0.450 nan 8.190 nan 0.000 0.423 197 K N 4.322 124.672 120.400 -0.082 0.000 2.227 197 K HA 0.481 4.805 4.320 0.006 0.000 0.280 197 K C -0.700 175.696 176.600 -0.339 0.000 1.041 197 K CA -0.382 55.820 56.287 -0.141 0.000 0.905 197 K CB 1.871 34.284 32.500 -0.146 0.000 1.068 197 K HN 0.613 nan 8.250 nan 0.000 0.470 198 V N 3.622 123.304 119.914 -0.387 0.000 2.288 198 V HA 0.352 4.476 4.120 0.006 0.000 0.266 198 V C -0.893 174.972 176.094 -0.382 0.000 1.048 198 V CA 0.132 61.959 62.300 -0.788 0.000 0.842 198 V CB 0.057 31.620 31.823 -0.433 0.000 1.064 198 V HN 0.841 nan 8.190 nan 0.000 0.472 199 S N 3.239 118.755 115.700 -0.308 0.000 2.588 199 S HA 0.736 5.210 4.470 0.006 0.000 0.269 199 S C 0.317 174.803 174.600 -0.190 0.000 1.157 199 S CA -0.205 57.855 58.200 -0.233 0.000 0.824 199 S CB 1.164 64.127 63.200 -0.395 0.000 1.126 199 S HN 2.296 nan 8.310 nan 0.000 0.464 200 G N 1.106 109.649 108.800 -0.429 0.000 2.386 200 G HA2 -0.229 3.734 3.960 0.006 0.000 0.295 200 G HA3 -0.229 3.734 3.960 0.006 0.000 0.295 200 G C 0.523 174.974 174.900 -0.749 0.000 0.979 200 G CA 0.493 44.984 45.100 -1.015 0.000 1.193 200 G HN 1.794 nan 8.290 nan 0.000 0.508 201 I N -1.924 118.495 120.570 -0.253 0.000 2.614 201 I HA -0.057 4.117 4.170 0.006 0.000 0.258 201 I C 2.195 178.187 176.117 -0.208 0.000 1.189 201 I CA 1.354 62.594 61.300 -0.100 0.000 1.462 201 I CB -0.393 37.635 38.000 0.047 0.000 1.092 201 I HN 0.488 nan 8.210 nan 0.000 0.442 202 Y N 0.823 121.045 120.300 -0.131 0.000 2.688 202 Y HA 0.194 4.747 4.550 0.006 0.000 0.311 202 Y C 1.948 177.646 175.900 -0.338 0.000 1.185 202 Y CA -0.033 57.937 58.100 -0.218 0.000 1.336 202 Y CB -0.979 37.319 38.460 -0.269 0.000 1.015 202 Y HN 0.085 nan 8.280 nan 0.000 0.522 203 R N -0.329 119.915 120.500 -0.427 0.000 2.397 203 R HA 0.176 4.519 4.340 0.006 0.000 0.241 203 R C 0.441 176.679 176.300 -0.103 0.000 0.914 203 R CA -0.209 55.738 56.100 -0.255 0.000 1.071 203 R CB 0.258 30.354 30.300 -0.340 0.000 1.116 203 R HN 0.233 nan 8.270 nan 0.000 0.524 204 L N 1.482 122.626 121.223 -0.131 0.000 2.869 204 L HA -0.004 4.339 4.340 0.006 0.000 0.259 204 L C 0.354 177.144 176.870 -0.133 0.000 1.162 204 L CA 1.005 55.756 54.840 -0.149 0.000 0.975 204 L CB -1.388 40.534 42.059 -0.228 0.000 1.217 204 L HN 0.148 nan 8.230 nan 0.000 0.418 205 Q N -0.904 118.863 119.800 -0.055 0.000 2.450 205 Q HA -0.201 4.143 4.340 0.006 0.000 0.255 205 Q C 0.661 176.633 176.000 -0.045 0.000 1.003 205 Q CA 1.192 56.977 55.803 -0.030 0.000 1.097 205 Q CB -1.454 27.255 28.738 -0.048 0.000 1.544 205 Q HN 0.636 nan 8.270 nan 0.000 0.531 206 G N -1.841 106.930 108.800 -0.048 0.000 3.176 206 G HA2 0.671 4.634 3.960 0.006 0.000 0.272 206 G HA3 0.671 4.634 3.960 0.006 0.000 0.272 206 G C -0.760 174.135 174.900 -0.008 0.000 1.349 206 G CA -0.183 44.891 45.100 -0.044 0.000 0.953 206 G HN 0.415 nan 8.290 nan 0.000 0.559 207 S N 0.483 116.179 115.700 -0.007 0.000 2.584 207 S HA 0.392 4.866 4.470 0.006 0.000 0.273 207 S C -1.239 173.370 174.600 0.015 0.000 1.311 207 S CA -0.815 57.391 58.200 0.010 0.000 1.034 207 S CB 2.107 65.310 63.200 0.006 0.000 0.939 207 S HN 0.407 nan 8.310 nan 0.000 0.513 208 P HA -0.212 nan 4.420 nan 0.000 0.219 208 P C 0.892 178.211 177.300 0.031 0.000 1.144 208 P CA 1.445 64.567 63.100 0.037 0.000 0.806 208 P CB 0.169 31.893 31.700 0.039 0.000 0.771 209 E N -0.276 119.937 120.200 0.022 0.000 2.340 209 E HA -0.063 4.291 4.350 0.006 0.000 0.194 209 E C 1.860 178.469 176.600 0.016 0.000 0.996 209 E CA 0.203 56.614 56.400 0.019 0.000 0.869 209 E CB 0.092 29.802 29.700 0.015 0.000 0.835 209 E HN 0.210 nan 8.360 nan 0.000 0.493 210 E N 0.131 120.336 120.200 0.008 0.000 2.086 210 E HA -0.054 4.300 4.350 0.006 0.000 0.190 210 E C 1.817 178.423 176.600 0.010 0.000 0.975 210 E CA 0.507 56.910 56.400 0.004 0.000 0.813 210 E CB 0.178 29.868 29.700 -0.016 0.000 0.768 210 E HN 0.196 nan 8.360 nan 0.000 0.457 211 N N 1.238 119.932 118.700 -0.011 0.000 2.120 211 N HA -0.157 4.586 4.740 0.006 0.000 0.188 211 N C 1.814 177.327 175.510 0.004 0.000 1.024 211 N CA 0.684 53.718 53.050 -0.027 0.000 0.852 211 N CB -0.249 38.213 38.487 -0.043 0.000 1.003 211 N HN 0.146 nan 8.380 nan 0.000 0.424 212 L N 1.336 122.569 121.223 0.017 0.000 2.083 212 L HA -0.021 4.322 4.340 0.006 0.000 0.209 212 L C 2.056 178.934 176.870 0.012 0.000 1.083 212 L CA 1.345 56.200 54.840 0.024 0.000 0.752 212 L CB -1.024 41.057 42.059 0.038 0.000 0.899 212 L HN 0.055 nan 8.230 nan 0.000 0.433 213 A N -0.893 121.940 122.820 0.022 0.000 1.930 213 A HA -0.266 4.058 4.320 0.006 0.000 0.217 213 A C 2.108 179.693 177.584 0.002 0.000 1.175 213 A CA 1.431 53.476 52.037 0.014 0.000 0.627 213 A CB -0.829 18.186 19.000 0.025 0.000 0.815 213 A HN 0.491 nan 8.150 nan 0.000 0.443 214 F N 0.743 120.612 119.950 -0.136 0.000 2.293 214 F HA 0.140 4.670 4.527 0.006 0.000 0.297 214 F C 2.382 178.014 175.800 -0.279 0.000 1.089 214 F CA 0.867 58.748 58.000 -0.200 0.000 1.377 214 F CB -0.205 38.651 39.000 -0.240 0.000 1.051 214 F HN 0.227 nan 8.300 nan 0.000 0.511 215 A N 0.521 123.223 122.820 -0.197 0.000 1.972 215 A HA -0.195 4.128 4.320 0.006 0.000 0.219 215 A C 2.155 179.637 177.584 -0.171 0.000 1.169 215 A CA 1.721 53.507 52.037 -0.417 0.000 0.635 215 A CB -0.695 18.161 19.000 -0.240 0.000 0.810 215 A HN 0.395 nan 8.150 nan 0.000 0.446 216 R N -0.214 120.221 120.500 -0.108 0.000 2.066 216 R HA -0.087 4.257 4.340 0.006 0.000 0.232 216 R C 2.219 178.467 176.300 -0.085 0.000 1.131 216 R CA 1.960 58.031 56.100 -0.049 0.000 0.955 216 R CB -0.538 29.739 30.300 -0.037 0.000 0.851 216 R HN 0.525 nan 8.270 nan 0.000 0.432 217 Q N -0.003 119.682 119.800 -0.193 0.000 2.046 217 Q HA -0.018 4.326 4.340 0.006 0.000 0.200 217 Q C 2.124 177.995 176.000 -0.214 0.000 0.975 217 Q CA 1.701 57.380 55.803 -0.206 0.000 0.836 217 Q CB -0.575 27.994 28.738 -0.281 0.000 0.896 217 Q HN 0.435 nan 8.270 nan 0.000 0.428 218 A N 1.371 123.926 122.820 -0.441 0.000 1.892 218 A HA -0.188 4.136 4.320 0.006 0.000 0.218 218 A C 2.223 179.933 177.584 0.211 0.000 1.188 218 A CA 1.271 53.189 52.037 -0.198 0.000 0.631 218 A CB -0.895 17.828 19.000 -0.462 0.000 0.822 218 A HN 0.329 nan 8.150 nan 0.000 0.447 219 L N -0.628 120.728 121.223 0.223 0.000 1.970 219 L HA -0.272 4.072 4.340 0.006 0.000 0.212 219 L C 2.750 179.720 176.870 0.166 0.000 1.071 219 L CA 2.013 57.012 54.840 0.266 0.000 0.751 219 L CB -0.468 41.737 42.059 0.244 0.000 0.889 219 L HN 0.551 nan 8.230 nan 0.000 0.432 220 C N -0.534 118.824 119.300 0.097 0.000 2.401 220 C HA -0.203 4.261 4.460 0.006 0.000 0.276 220 C C 3.015 178.052 174.990 0.079 0.000 1.233 220 C CA 0.794 59.854 59.018 0.069 0.000 1.753 220 C CB -1.306 26.453 27.740 0.032 0.000 2.029 220 C HN 0.698 nan 8.230 nan 0.000 0.478 221 A N -0.363 122.514 122.820 0.095 0.000 1.897 221 A HA -0.011 4.313 4.320 0.006 0.000 0.215 221 A C 1.979 179.637 177.584 0.123 0.000 1.181 221 A CA 1.181 53.279 52.037 0.101 0.000 0.620 221 A CB -0.542 18.543 19.000 0.141 0.000 0.821 221 A HN 0.413 nan 8.150 nan 0.000 0.443 222 L N 0.170 121.513 121.223 0.201 0.000 1.970 222 L HA -0.193 4.150 4.340 0.006 0.000 0.212 222 L C 2.475 179.466 176.870 0.201 0.000 1.071 222 L CA 2.455 57.440 54.840 0.242 0.000 0.751 222 L CB -0.799 41.454 42.059 0.324 0.000 0.889 222 L HN 0.633 nan 8.230 nan 0.000 0.432 223 E N -0.848 119.450 120.200 0.164 0.000 2.209 223 E HA -0.232 4.122 4.350 0.006 0.000 0.196 223 E C 1.974 178.621 176.600 0.079 0.000 0.993 223 E CA 1.005 57.477 56.400 0.121 0.000 0.819 223 E CB 0.029 29.792 29.700 0.104 0.000 0.745 223 E HN 0.503 nan 8.360 nan 0.000 0.477 224 A N -0.083 122.779 122.820 0.069 0.000 2.067 224 A HA -0.173 4.151 4.320 0.006 0.000 0.219 224 A C 1.952 179.560 177.584 0.040 0.000 1.158 224 A CA 1.474 53.536 52.037 0.042 0.000 0.661 224 A CB -0.507 18.512 19.000 0.031 0.000 0.801 224 A HN 0.496 nan 8.150 nan 0.000 0.452 225 H N -3.597 115.388 119.070 -0.141 0.000 2.557 225 H HA 0.107 4.666 4.556 0.006 0.000 0.281 225 H C 1.272 176.359 175.328 -0.401 0.000 0.990 225 H CA 0.651 56.512 56.048 -0.312 0.000 1.278 225 H CB 0.477 29.950 29.762 -0.481 0.000 1.451 225 H HN 0.501 nan 8.280 nan 0.000 0.516 226 Y N 0.178 120.387 120.300 -0.150 0.000 2.500 226 Y HA 0.306 4.860 4.550 0.006 0.000 0.284 226 Y C 1.266 177.062 175.900 -0.174 0.000 1.118 226 Y CA 0.888 58.836 58.100 -0.254 0.000 1.241 226 Y CB 0.799 39.115 38.460 -0.240 0.000 1.171 226 Y HN 0.361 nan 8.280 nan 0.000 0.540 227 G N -0.383 108.454 108.800 0.061 0.000 2.629 227 G HA2 0.098 4.061 3.960 0.006 0.000 0.686 227 G HA3 0.098 4.061 3.960 0.006 0.000 0.686 227 G C 0.673 175.599 174.900 0.043 0.000 1.232 227 G CA -0.414 44.704 45.100 0.030 0.000 0.803 227 G HN 0.486 nan 8.290 nan 0.000 0.638 228 A N -0.137 122.714 122.820 0.052 0.000 1.978 228 A HA 0.046 4.370 4.320 0.006 0.000 0.220 228 A C 1.868 179.499 177.584 0.078 0.000 1.170 228 A CA 2.334 54.416 52.037 0.075 0.000 0.636 228 A CB -0.290 18.756 19.000 0.077 0.000 0.810 228 A HN 1.068 nan 8.150 nan 0.000 0.448 229 E N -0.973 119.257 120.200 0.049 0.000 2.526 229 E HA -0.064 4.290 4.350 0.006 0.000 0.198 229 E C 0.937 177.555 176.600 0.029 0.000 1.091 229 E CA 0.117 56.556 56.400 0.066 0.000 0.880 229 E CB 0.049 29.774 29.700 0.042 0.000 0.873 229 E HN 0.314 nan 8.360 nan 0.000 0.527 230 R N -0.547 119.926 120.500 -0.045 0.000 2.541 230 R HA 0.221 4.565 4.340 0.006 0.000 0.332 230 R C -0.477 175.811 176.300 -0.021 0.000 0.951 230 R CA -0.090 55.858 56.100 -0.253 0.000 1.136 230 R CB 0.593 30.611 30.300 -0.470 0.000 1.449 230 R HN 0.041 nan 8.270 nan 0.000 0.531 234 G N 1.556 109.686 108.800 -1.117 0.000 2.519 234 G HA2 0.456 4.420 3.960 0.006 0.000 0.307 234 G HA3 0.456 4.420 3.960 0.006 0.000 0.307 234 G C 0.210 173.944 174.900 -1.944 0.000 1.266 234 G CA -0.209 44.178 45.100 -1.187 0.000 0.970 234 G HN 0.912 nan 8.290 nan 0.000 0.481 235 S N -0.008 114.805 115.700 -1.478 0.000 2.441 235 S HA 0.068 4.542 4.470 0.006 0.000 0.224 235 S C 1.071 175.393 174.600 -0.463 0.000 1.043 235 S CA 1.216 58.760 58.200 -1.094 0.000 0.948 235 S CB 0.046 62.587 63.200 -1.098 0.000 0.810 235 S HN 0.802 nan 8.310 nan 0.000 0.504 236 D N -0.866 119.324 120.400 -0.350 0.000 3.090 236 D HA -0.166 4.478 4.640 0.006 0.000 0.215 236 D C -0.423 175.736 176.300 -0.235 0.000 1.140 236 D CA 0.848 54.770 54.000 -0.131 0.000 0.937 236 D CB -2.105 38.638 40.800 -0.095 0.000 1.108 236 D HN 0.700 nan 8.370 nan 0.000 0.420 237 W N 1.260 122.187 121.300 -0.623 0.000 2.209 237 W HA 0.253 4.917 4.660 0.005 0.000 0.344 237 W C -1.474 174.915 176.519 -0.217 0.000 1.285 237 W CA -0.542 56.382 57.345 -0.703 0.000 1.267 237 W CB 0.513 29.870 29.460 -0.172 0.000 1.167 237 W HN -0.001 nan 8.180 nan 0.000 0.574 238 P HA -0.045 nan 4.420 nan 0.000 0.255 238 P C -1.236 175.784 177.300 -0.466 0.000 1.357 238 P CA 0.509 62.732 63.100 -1.461 0.000 0.839 238 P CB -0.478 30.325 31.700 -1.496 0.000 1.356 239 H N -1.491 117.570 119.070 -0.015 0.000 3.006 239 H HA -0.099 4.461 4.556 0.006 0.000 0.340 239 H C 0.063 175.488 175.328 0.162 0.000 1.118 239 H CA 0.529 56.655 56.048 0.131 0.000 1.110 239 H CB -2.790 26.926 29.762 -0.077 0.000 1.608 239 H HN 0.197 nan 8.280 nan 0.000 0.395 240 T N -1.046 113.710 114.554 0.338 0.000 2.919 240 T HA 0.311 4.665 4.350 0.006 0.000 0.302 240 T C 0.971 175.849 174.700 0.297 0.000 1.031 240 T CA -0.103 62.191 62.100 0.322 0.000 1.127 240 T CB 1.674 70.718 68.868 0.293 0.000 0.952 240 T HN 0.774 nan 8.240 nan 0.000 0.540 241 Q N -0.032 119.855 119.800 0.146 0.000 2.424 241 Q HA -0.185 4.158 4.340 0.006 0.000 0.234 241 Q C -0.051 175.706 176.000 -0.405 0.000 0.748 241 Q CA 1.489 57.247 55.803 -0.076 0.000 1.286 241 Q CB -1.395 27.305 28.738 -0.063 0.000 1.494 241 Q HN 0.957 nan 8.270 nan 0.000 0.683 242 H N -2.506 116.593 119.070 0.049 0.000 3.192 242 H HA 0.095 4.655 4.556 0.006 0.000 0.247 242 H C 0.369 175.609 175.328 -0.147 0.000 1.203 242 H CA 0.154 56.163 56.048 -0.064 0.000 0.973 242 H CB 0.753 30.431 29.762 -0.141 0.000 2.500 242 H HN 0.154 nan 8.280 nan 0.000 0.678 243 E N 0.831 121.008 120.200 -0.038 0.000 2.110 243 E HA -0.096 4.258 4.350 0.006 0.000 0.193 243 E C 1.929 178.454 176.600 -0.124 0.000 0.988 243 E CA 1.437 57.758 56.400 -0.132 0.000 0.804 243 E CB 0.212 29.754 29.700 -0.263 0.000 0.745 243 E HN 0.175 nan 8.360 nan 0.000 0.458 244 S N 0.699 116.345 115.700 -0.089 0.000 2.402 244 S HA -0.130 4.344 4.470 0.006 0.000 0.229 244 S C 1.514 176.073 174.600 -0.068 0.000 1.021 244 S CA 1.301 59.459 58.200 -0.068 0.000 0.974 244 S CB -0.153 63.018 63.200 -0.049 0.000 0.800 244 S HN 0.319 nan 8.310 nan 0.000 0.484 245 E N 0.251 120.401 120.200 -0.083 0.000 2.251 245 E HA 0.160 4.513 4.350 0.006 0.000 0.194 245 E C -0.109 176.383 176.600 -0.180 0.000 0.964 245 E CA 0.180 56.525 56.400 -0.092 0.000 0.868 245 E CB 0.353 30.026 29.700 -0.045 0.000 0.828 245 E HN 0.175 nan 8.360 nan 0.000 0.481 246 V N 1.106 120.834 119.914 -0.310 0.000 2.715 246 V HA 0.534 4.658 4.120 0.006 0.000 0.310 246 V C -0.223 175.563 176.094 -0.514 0.000 1.054 246 V CA -0.783 61.204 62.300 -0.521 0.000 0.928 246 V CB 1.787 32.985 31.823 -1.042 0.000 1.007 246 V HN 0.218 nan 8.190 nan 0.000 0.437 247 S N 2.048 117.473 115.700 -0.459 0.000 2.618 247 S HA 0.572 5.046 4.470 0.006 0.000 0.277 247 S C 0.293 174.896 174.600 0.005 0.000 1.138 247 S CA -0.569 57.555 58.200 -0.126 0.000 0.844 247 S CB 1.451 64.692 63.200 0.067 0.000 1.127 247 S HN 0.484 nan 8.310 nan 0.000 0.474 248 F N 1.785 121.904 119.950 0.283 0.000 2.091 248 F HA 0.002 4.533 4.527 0.006 0.000 0.299 248 F C 2.421 178.175 175.800 -0.077 0.000 1.103 248 F CA 2.562 60.653 58.000 0.152 0.000 1.228 248 F CB -0.728 38.190 39.000 -0.137 0.000 0.984 248 F HN 0.868 nan 8.300 nan 0.000 0.477 249 G N -1.132 107.782 108.800 0.189 0.000 2.418 249 G HA2 -0.325 3.638 3.960 0.006 0.000 0.217 249 G HA3 -0.325 3.638 3.960 0.006 0.000 0.217 249 G C 1.703 176.737 174.900 0.223 0.000 1.158 249 G CA 1.064 46.354 45.100 0.317 0.000 0.771 249 G HN 0.489 nan 8.290 nan 0.000 0.545 250 S N 0.882 116.656 115.700 0.124 0.000 2.447 250 S HA 0.242 4.716 4.470 0.006 0.000 0.233 250 S C 2.471 177.137 174.600 0.109 0.000 1.006 250 S CA 1.381 59.627 58.200 0.077 0.000 0.957 250 S CB -0.200 62.990 63.200 -0.017 0.000 0.773 250 S HN 0.556 nan 8.310 nan 0.000 0.507 251 A N 1.392 124.283 122.820 0.119 0.000 1.898 251 A HA 0.199 4.523 4.320 0.006 0.000 0.214 251 A C 2.366 180.186 177.584 0.394 0.000 1.183 251 A CA 1.269 53.459 52.037 0.254 0.000 0.622 251 A CB -0.940 18.207 19.000 0.245 0.000 0.824 251 A HN 0.451 nan 8.150 nan 0.000 0.444 252 V N 0.405 120.517 119.914 0.331 0.000 2.343 252 V HA -0.267 3.856 4.120 0.006 0.000 0.247 252 V C 2.319 178.598 176.094 0.308 0.000 1.051 252 V CA 2.202 64.681 62.300 0.298 0.000 1.036 252 V CB -0.985 31.048 31.823 0.350 0.000 0.654 252 V HN 0.615 nan 8.190 nan 0.000 0.451 253 E N -0.156 120.196 120.200 0.253 0.000 2.160 253 E HA -0.292 4.062 4.350 0.006 0.000 0.195 253 E C 2.310 179.015 176.600 0.175 0.000 0.991 253 E CA 1.420 57.933 56.400 0.187 0.000 0.810 253 E CB -0.151 29.639 29.700 0.150 0.000 0.742 253 E HN 0.681 nan 8.360 nan 0.000 0.466 254 Q N -0.520 119.414 119.800 0.224 0.000 2.245 254 Q HA -0.102 4.242 4.340 0.006 0.000 0.201 254 Q C 1.856 178.008 176.000 0.253 0.000 0.955 254 Q CA 0.735 56.669 55.803 0.219 0.000 0.870 254 Q CB -0.046 28.848 28.738 0.260 0.000 0.945 254 Q HN 0.301 nan 8.270 nan 0.000 0.461 255 F N 2.010 122.062 119.950 0.169 0.000 2.084 255 F HA -0.145 4.386 4.527 0.006 0.000 0.296 255 F C 1.982 177.810 175.800 0.046 0.000 1.111 255 F CA 1.192 59.255 58.000 0.104 0.000 1.224 255 F CB 0.116 39.027 39.000 -0.149 0.000 0.991 255 F HN -0.059 nan 8.300 nan 0.000 0.471 256 E N 0.941 121.113 120.200 -0.048 0.000 2.171 256 E HA -0.250 4.104 4.350 0.006 0.000 0.197 256 E C 2.349 178.862 176.600 -0.145 0.000 0.997 256 E CA 1.178 57.488 56.400 -0.150 0.000 0.810 256 E CB -0.709 29.012 29.700 0.036 0.000 0.738 256 E HN 0.573 nan 8.360 nan 0.000 0.467 257 A N 1.498 124.287 122.820 -0.051 0.000 1.969 257 A HA -0.099 4.225 4.320 0.006 0.000 0.218 257 A C 2.339 179.890 177.584 -0.055 0.000 1.169 257 A CA 0.702 52.723 52.037 -0.027 0.000 0.635 257 A CB -0.651 18.366 19.000 0.028 0.000 0.810 257 A HN 0.153 nan 8.150 nan 0.000 0.445 258 L N -0.838 120.334 121.223 -0.084 0.000 2.129 258 L HA -0.123 4.220 4.340 0.006 0.000 0.212 258 L C 1.663 178.477 176.870 -0.095 0.000 1.087 258 L CA 0.910 55.710 54.840 -0.067 0.000 0.757 258 L CB -0.909 41.109 42.059 -0.067 0.000 0.896 258 L HN 0.634 nan 8.230 nan 0.000 0.434 259 G N -0.484 108.223 108.800 -0.155 0.000 2.326 259 G HA2 -0.241 3.723 3.960 0.006 0.000 0.286 259 G HA3 -0.241 3.723 3.960 0.006 0.000 0.286 259 G C -0.063 174.770 174.900 -0.111 0.000 1.096 259 G CA -0.137 44.893 45.100 -0.118 0.000 1.003 259 G HN 0.303 nan 8.290 nan 0.000 0.503 260 C N 1.476 120.669 119.300 -0.178 0.000 2.452 260 C HA 0.714 5.177 4.460 0.006 0.000 0.379 260 C C 1.572 176.522 174.990 -0.067 0.000 1.275 260 C CA -0.017 58.935 59.018 -0.110 0.000 2.056 260 C CB 0.458 28.117 27.740 -0.135 0.000 2.506 260 C HN 1.204 nan 8.230 nan 0.000 0.560 261 S N 2.723 118.410 115.700 -0.021 0.000 2.576 261 S HA 0.270 4.743 4.470 0.006 0.000 0.272 261 S C 1.177 175.782 174.600 0.009 0.000 1.352 261 S CA 0.070 58.266 58.200 -0.006 0.000 1.021 261 S CB 0.567 63.771 63.200 0.006 0.000 0.887 261 S HN 1.027 nan 8.310 nan 0.000 0.542 262 A N 1.436 124.262 122.820 0.010 0.000 1.958 262 A HA -0.197 4.126 4.320 0.006 0.000 0.221 262 A C 2.361 179.969 177.584 0.040 0.000 1.178 262 A CA 1.964 54.015 52.037 0.023 0.000 0.642 262 A CB -1.056 17.952 19.000 0.013 0.000 0.816 262 A HN 0.926 nan 8.150 nan 0.000 0.453 263 Q N -0.883 118.939 119.800 0.037 0.000 1.993 263 Q HA -0.123 4.221 4.340 0.006 0.000 0.202 263 Q C 2.226 178.267 176.000 0.069 0.000 0.984 263 Q CA 1.482 57.314 55.803 0.047 0.000 0.837 263 Q CB -0.321 28.441 28.738 0.039 0.000 0.902 263 Q HN 0.703 nan 8.270 nan 0.000 0.423 264 L N 0.614 121.881 121.223 0.074 0.000 2.042 264 L HA -0.219 4.124 4.340 0.006 0.000 0.210 264 L C 2.561 179.525 176.870 0.157 0.000 1.076 264 L CA 1.207 56.110 54.840 0.105 0.000 0.749 264 L CB -0.169 41.945 42.059 0.093 0.000 0.893 264 L HN 0.236 nan 8.230 nan 0.000 0.432 265 R N -0.794 119.804 120.500 0.163 0.000 2.105 265 R HA -0.181 4.163 4.340 0.006 0.000 0.239 265 R C 2.112 178.524 176.300 0.187 0.000 1.135 265 R CA 1.044 57.310 56.100 0.276 0.000 0.967 265 R CB -0.253 30.197 30.300 0.250 0.000 0.861 265 R HN 0.492 nan 8.270 nan 0.000 0.442 266 Q N -0.188 119.682 119.800 0.118 0.000 2.230 266 Q HA 0.006 4.350 4.340 0.006 0.000 0.202 266 Q C 1.963 178.025 176.000 0.103 0.000 0.963 266 Q CA 1.301 57.155 55.803 0.084 0.000 0.866 266 Q CB 0.038 28.812 28.738 0.060 0.000 0.931 266 Q HN 0.325 nan 8.270 nan 0.000 0.452 267 A N 0.536 123.430 122.820 0.124 0.000 1.874 267 A HA -0.027 4.296 4.320 0.006 0.000 0.214 267 A C 2.130 179.819 177.584 0.174 0.000 1.189 267 A CA 0.629 52.748 52.037 0.138 0.000 0.615 267 A CB -0.506 18.571 19.000 0.128 0.000 0.830 267 A HN 0.287 nan 8.150 nan 0.000 0.443 268 L N -0.576 120.772 121.223 0.209 0.000 2.291 268 L HA -0.008 4.335 4.340 0.006 0.000 0.214 268 L C 1.760 178.771 176.870 0.235 0.000 1.120 268 L CA 0.626 55.623 54.840 0.260 0.000 0.799 268 L CB -0.277 42.007 42.059 0.375 0.000 0.925 268 L HN 0.338 nan 8.230 nan 0.000 0.446 269 L N -1.656 119.659 121.223 0.153 0.000 2.664 269 L HA 0.121 4.465 4.340 0.006 0.000 0.233 269 L C 1.267 178.211 176.870 0.122 0.000 1.113 269 L CA 0.050 54.959 54.840 0.115 0.000 0.896 269 L CB 0.635 42.656 42.059 -0.064 0.000 1.163 269 L HN 0.214 nan 8.230 nan 0.000 0.497 270 L N -1.788 119.504 121.223 0.115 0.000 2.208 270 L HA 0.232 4.575 4.340 0.006 0.000 0.133 270 L C 1.150 178.091 176.870 0.118 0.000 1.385 270 L CA 0.733 55.628 54.840 0.091 0.000 1.030 270 L CB -0.312 41.775 42.059 0.048 0.000 2.075 270 L HN -0.181 nan 8.230 nan 0.000 0.482 271 D N 0.181 120.648 120.400 0.112 0.000 2.269 271 D HA -0.228 4.416 4.640 0.006 0.000 0.191 271 D C 1.747 178.141 176.300 0.158 0.000 1.007 271 D CA 2.635 56.707 54.000 0.121 0.000 0.855 271 D CB -0.563 40.300 40.800 0.106 0.000 0.979 271 D HN 0.460 nan 8.370 nan 0.000 0.452 272 T N 0.491 115.154 114.554 0.181 0.000 2.580 272 T HA -0.203 4.151 4.350 0.006 0.000 0.265 272 T C 1.979 176.825 174.700 0.243 0.000 1.063 272 T CA 2.255 64.495 62.100 0.233 0.000 1.170 272 T CB -0.724 68.298 68.868 0.257 0.000 0.863 272 T HN 0.278 nan 8.240 nan 0.000 0.418 273 A N 1.419 124.398 122.820 0.265 0.000 1.978 273 A HA -0.172 4.152 4.320 0.006 0.000 0.220 273 A C 2.273 180.123 177.584 0.444 0.000 1.170 273 A CA 2.098 54.359 52.037 0.374 0.000 0.636 273 A CB -0.698 18.485 19.000 0.306 0.000 0.810 273 A HN 0.488 nan 8.150 nan 0.000 0.448 274 R N -0.530 120.163 120.500 0.321 0.000 2.152 274 R HA -0.068 4.275 4.340 0.006 0.000 0.232 274 R C 2.107 178.547 176.300 0.234 0.000 1.117 274 R CA 1.367 57.672 56.100 0.342 0.000 0.981 274 R CB -0.320 30.099 30.300 0.199 0.000 0.870 274 R HN 0.468 nan 8.270 nan 0.000 0.451 275 A N 0.918 123.834 122.820 0.160 0.000 1.835 275 A HA -0.075 4.249 4.320 0.006 0.000 0.213 275 A C 1.961 179.513 177.584 -0.053 0.000 1.210 275 A CA 0.705 52.789 52.037 0.078 0.000 0.605 275 A CB -0.730 18.341 19.000 0.117 0.000 0.860 275 A HN 0.322 nan 8.150 nan 0.000 0.447 276 L N -1.236 119.871 121.223 -0.193 0.000 2.043 276 L HA -0.136 4.208 4.340 0.006 0.000 0.212 276 L C 1.590 178.031 176.870 -0.716 0.000 1.075 276 L CA 1.950 56.391 54.840 -0.665 0.000 0.752 276 L CB -0.499 40.868 42.059 -1.153 0.000 0.891 276 L HN 0.395 nan 8.230 nan 0.000 0.432 277 F N -0.169 119.648 119.950 -0.221 0.000 2.693 277 F HA 0.401 4.932 4.527 0.006 0.000 0.303 277 F C 1.531 177.097 175.800 -0.391 0.000 1.097 277 F CA 0.106 57.935 58.000 -0.285 0.000 1.330 277 F CB -0.612 38.227 39.000 -0.268 0.000 1.067 277 F HN 0.080 nan 8.300 nan 0.000 0.565 278 G N 1.045 109.777 108.800 -0.113 0.000 2.325 278 G HA2 -0.335 3.628 3.960 0.006 0.000 0.274 278 G HA3 -0.335 3.628 3.960 0.006 0.000 0.274 278 G C -0.088 174.695 174.900 -0.195 0.000 0.921 278 G CA -0.170 44.865 45.100 -0.109 0.000 1.340 278 G HN 0.333 nan 8.290 nan 0.000 0.447 279 F N 0.506 120.458 119.950 0.003 0.000 2.916 279 F HA 0.230 4.761 4.527 0.006 0.000 0.294 279 F C 1.344 177.096 175.800 -0.080 0.000 1.189 279 F CA -0.797 57.157 58.000 -0.076 0.000 1.369 279 F CB 0.316 39.233 39.000 -0.138 0.000 0.961 279 F HN 0.433 nan 8.300 nan 0.000 0.508 280 E N 1.421 121.668 120.200 0.078 0.000 2.126 280 E HA -0.094 4.260 4.350 0.006 0.000 0.261 280 E C 0.942 177.569 176.600 0.044 0.000 1.180 280 E CA 0.149 56.581 56.400 0.053 0.000 1.055 280 E CB -0.057 29.659 29.700 0.027 0.000 1.088 280 E HN 0.622 nan 8.360 nan 0.000 0.444 281 L N 1.048 122.297 121.223 0.044 0.000 2.675 281 L HA 0.154 4.497 4.340 0.006 0.000 0.178 281 L C 0.904 177.791 176.870 0.028 0.000 1.135 281 L CA -0.151 54.706 54.840 0.030 0.000 0.855 281 L CB 0.222 42.292 42.059 0.018 0.000 1.235 281 L HN 0.492 nan 8.230 nan 0.000 0.499 282 E N 0.000 120.221 120.200 0.035 0.000 2.725 282 E HA 0.000 4.354 4.350 0.006 0.000 0.291 282 E CA 0.000 56.425 56.400 0.042 0.000 0.976 282 E CB 0.000 29.723 29.700 0.037 0.000 0.812 282 E HN 0.000 nan 8.360 nan 0.000 0.440